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_Mfold1_si-fc130534/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold1_si-fc130534/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: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 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_Mfold1_si-fc130534/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold1_si-fc130534/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: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 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_Mfold1_si-fc130534/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold1_si-fc130534/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: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 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_Mfold1_si-fc130534/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold1_si-fc130534/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: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 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_Mfold1_si-fc130534/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold1_si-fc130534/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: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 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_Mfold1_si-fc130534/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold1_si-fc130534/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: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 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_Mfold1_si-fc130534/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold1_si-fc130534/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: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 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_Mfold1_si-fc130534/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold1_si-fc130534/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: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 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_Mfold1_si-fc130534/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold1_si-fc130534/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: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 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_Mfold1_si-fc130534/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/B23_35_DNA_Mfold1_si-fc130534/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: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 8, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 7, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 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: 158.927750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 158.927750 (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: 290.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 158.927750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 158.927750 (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: 290.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 158.927750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 158.927750 (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: 290.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 158.927750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 158.927750 (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: 290.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 158.927750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 158.927750 (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: 290.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 158.927750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 158.927750 (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: 290.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 158.927750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 158.927750 (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: 290.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 158.927750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 158.927750 (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: 290.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 158.927750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 158.927750 (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: 290.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 158.927750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 158.927750 (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: 290.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -323.769529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.874730 (E_RNA) where: Base-Base interactions energy: -206.809 where: short stacking energy: -102.656 Base-Backbone interact. energy: -0.519 local terms energy: -116.546782 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -21.828 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: 2 Temperature: 0.950000 Total energy: -247.888661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.888661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.815530 (E_RNA) where: Base-Base interactions energy: -152.469 where: short stacking energy: -75.711 Base-Backbone interact. energy: -0.060 local terms energy: -100.286420 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -251.037653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.037653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.176498 (E_RNA) where: Base-Base interactions energy: -156.568 where: short stacking energy: -78.718 Base-Backbone interact. energy: -1.936 local terms energy: -105.672750 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 13.139 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -289.997109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.997109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.183864 (E_RNA) where: Base-Base interactions energy: -185.170 where: short stacking energy: -98.853 Base-Backbone interact. energy: -1.679 local terms energy: -103.334436 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -256.379786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.379786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.530968 (E_RNA) where: Base-Base interactions energy: -164.880 where: short stacking energy: -87.641 Base-Backbone interact. energy: 0.369 local terms energy: -92.020285 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -21.799 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -249.444074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.444074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.683436 (E_RNA) where: Base-Base interactions energy: -149.931 where: short stacking energy: -71.451 Base-Backbone interact. energy: -0.374 local terms energy: -99.377981 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -13.201 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -272.983168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.983168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.141763 (E_RNA) where: Base-Base interactions energy: -171.599 where: short stacking energy: -90.614 Base-Backbone interact. energy: -0.491 local terms energy: -101.051477 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -25.446 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: 2 Temperature: 1.250000 Total energy: -185.620540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.620540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.255304 (E_RNA) where: Base-Base interactions energy: -97.198 where: short stacking energy: -47.847 Base-Backbone interact. energy: -0.669 local terms energy: -93.388317 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -8.993 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -215.023172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.023172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.053385 (E_RNA) where: Base-Base interactions energy: -130.669 where: short stacking energy: -65.884 Base-Backbone interact. energy: -0.200 local terms energy: -87.184430 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: 3.030 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -162.248088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.248088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.938321 (E_RNA) where: Base-Base interactions energy: -93.319 where: short stacking energy: -44.959 Base-Backbone interact. energy: -0.599 local terms energy: -75.020673 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -349.533850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.533850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.584119 (E_RNA) where: Base-Base interactions energy: -236.394 where: short stacking energy: -106.214 Base-Backbone interact. energy: -0.788 local terms energy: -112.402152 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -28.982 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: 3 Temperature: 0.950000 Total energy: -264.970749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.970749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.020222 (E_RNA) where: Base-Base interactions energy: -163.791 where: short stacking energy: -79.270 Base-Backbone interact. energy: -0.449 local terms energy: -104.779457 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -17.033 Dist. restrs. and SS energy: 4.049 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -264.092277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.092277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.577355 (E_RNA) where: Base-Base interactions energy: -177.820 where: short stacking energy: -91.919 Base-Backbone interact. energy: -0.854 local terms energy: -94.903663 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 9.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -315.009018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.009018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.108691 (E_RNA) where: Base-Base interactions energy: -208.880 where: short stacking energy: -94.181 Base-Backbone interact. energy: -0.683 local terms energy: -105.546129 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -21.789 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -294.623371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.623371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.673101 (E_RNA) where: Base-Base interactions energy: -184.992 where: short stacking energy: -97.777 Base-Backbone interact. energy: -0.166 local terms energy: -109.514495 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -294.068177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.068177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.208422 (E_RNA) where: Base-Base interactions energy: -189.588 where: short stacking energy: -93.536 Base-Backbone interact. energy: -0.548 local terms energy: -104.072161 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -26.782 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: 3 Temperature: 1.200000 Total energy: -259.785229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.785229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.840988 (E_RNA) where: Base-Base interactions energy: -165.871 where: short stacking energy: -85.582 Base-Backbone interact. energy: -0.260 local terms energy: -93.709411 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -254.835418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.835418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.312839 (E_RNA) where: Base-Base interactions energy: -167.501 where: short stacking energy: -85.586 Base-Backbone interact. energy: -0.184 local terms energy: -87.627393 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -199.541894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.541894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.155047 (E_RNA) where: Base-Base interactions energy: -124.073 where: short stacking energy: -62.835 Base-Backbone interact. energy: -0.337 local terms energy: -76.744977 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -10.145 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -147.331953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.331953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.586651 (E_RNA) where: Base-Base interactions energy: -74.134 where: short stacking energy: -47.285 Base-Backbone interact. energy: -0.419 local terms energy: -80.033879 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -6.751 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -368.336205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.336205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.336205 (E_RNA) where: Base-Base interactions energy: -247.694 where: short stacking energy: -132.330 Base-Backbone interact. energy: -0.053 local terms energy: -120.588441 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -34.048 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: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -298.231001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.231001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.182568 (E_RNA) where: Base-Base interactions energy: -187.597 where: short stacking energy: -89.541 Base-Backbone interact. energy: 0.577 local terms energy: -114.162798 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 2.952 (S_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: 4 Temperature: 1.000000 Total energy: -324.376783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.376783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.431569 (E_RNA) where: Base-Base interactions energy: -210.790 where: short stacking energy: -105.677 Base-Backbone interact. energy: 0.609 local terms energy: -114.250261 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -23.432 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: 4 Temperature: 1.050000 Total energy: -314.007994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.007994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.703413 (E_RNA) where: Base-Base interactions energy: -210.875 where: short stacking energy: -105.509 Base-Backbone interact. energy: -0.778 local terms energy: -108.051224 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -314.069032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.069032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.069273 (E_RNA) where: Base-Base interactions energy: -216.904 where: short stacking energy: -110.108 Base-Backbone interact. energy: -0.784 local terms energy: -96.381366 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.000 (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: 4 Temperature: 1.150000 Total energy: -298.808352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.808352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.942760 (E_RNA) where: Base-Base interactions energy: -202.191 where: short stacking energy: -109.034 Base-Backbone interact. energy: -0.175 local terms energy: -96.576791 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -24.445 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: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -297.692536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.692536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.753811 (E_RNA) where: Base-Base interactions energy: -194.255 where: short stacking energy: -84.221 Base-Backbone interact. energy: 1.128 local terms energy: -104.627352 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -15.883 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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -258.989966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.989966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.208080 (E_RNA) where: Base-Base interactions energy: -170.453 where: short stacking energy: -81.514 Base-Backbone interact. energy: -2.341 local terms energy: -86.414117 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -239.295461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.295461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.940150 (E_RNA) where: Base-Base interactions energy: -140.456 where: short stacking energy: -72.764 Base-Backbone interact. energy: -2.099 local terms energy: -97.385448 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -22.433 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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -228.801560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.801560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.899606 (E_RNA) where: Base-Base interactions energy: -147.182 where: short stacking energy: -71.019 Base-Backbone interact. energy: 1.315 local terms energy: -83.032101 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -10.088 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: 5 Temperature: 0.900000 Total energy: -380.502726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.502726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.753510 (E_RNA) where: Base-Base interactions energy: -250.985 where: short stacking energy: -126.593 Base-Backbone interact. energy: -0.115 local terms energy: -129.653895 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -305.916586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.916586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.887959 (E_RNA) where: Base-Base interactions energy: -206.198 where: short stacking energy: -89.527 Base-Backbone interact. energy: -0.598 local terms energy: -101.091604 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -331.600568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.600568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.703692 (E_RNA) where: Base-Base interactions energy: -218.758 where: short stacking energy: -111.902 Base-Backbone interact. energy: -0.762 local terms energy: -112.182937 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -19.688 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: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -327.359391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.359391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.487506 (E_RNA) where: Base-Base interactions energy: -212.788 where: short stacking energy: -100.068 Base-Backbone interact. energy: -2.838 local terms energy: -111.861125 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -321.191615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.191615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.066041 (E_RNA) where: Base-Base interactions energy: -222.225 where: short stacking energy: -101.005 Base-Backbone interact. energy: 1.924 local terms energy: -105.765017 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -345.997039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.997039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.141203 (E_RNA) where: Base-Base interactions energy: -233.418 where: short stacking energy: -107.548 Base-Backbone interact. energy: -0.238 local terms energy: -112.485468 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -283.943622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.943622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.117982 (E_RNA) where: Base-Base interactions energy: -192.021 where: short stacking energy: -94.114 Base-Backbone interact. energy: -0.428 local terms energy: -91.669231 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -10.409 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -287.119066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.119066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.287842 (E_RNA) where: Base-Base interactions energy: -193.969 where: short stacking energy: -97.528 Base-Backbone interact. energy: -0.540 local terms energy: -92.778743 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -21.602 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: 5 Temperature: 1.300000 Total energy: -256.487347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.487347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.081305 (E_RNA) where: Base-Base interactions energy: -163.997 where: short stacking energy: -72.394 Base-Backbone interact. energy: -0.823 local terms energy: -92.261255 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -16.853 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: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -254.628923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.628923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.903910 (E_RNA) where: Base-Base interactions energy: -168.456 where: short stacking energy: -75.987 Base-Backbone interact. energy: -0.509 local terms energy: -85.939323 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -16.462 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -396.251361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.251361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.270324 (E_RNA) where: Base-Base interactions energy: -273.519 where: short stacking energy: -128.966 Base-Backbone interact. energy: -0.788 local terms energy: -121.963087 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -34.130 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: 6 Temperature: 0.950000 Total energy: -325.586848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.586848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.834143 (E_RNA) where: Base-Base interactions energy: -215.698 where: short stacking energy: -97.588 Base-Backbone interact. energy: -0.208 local terms energy: -112.928772 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -334.478955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.478955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.494303 (E_RNA) where: Base-Base interactions energy: -227.909 where: short stacking energy: -102.541 Base-Backbone interact. energy: -0.564 local terms energy: -106.021164 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -23.679 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: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -348.102067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.102067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.102067 (E_RNA) where: Base-Base interactions energy: -239.743 where: short stacking energy: -120.554 Base-Backbone interact. energy: -0.069 local terms energy: -108.289917 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -27.113 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: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -359.624028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.624028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.635104 (E_RNA) where: Base-Base interactions energy: -246.535 where: short stacking energy: -123.284 Base-Backbone interact. energy: -0.090 local terms energy: -113.010766 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -34.761 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: 6 Temperature: 1.150000 Total energy: -312.250796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.250796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.894826 (E_RNA) where: Base-Base interactions energy: -212.655 where: short stacking energy: -91.009 Base-Backbone interact. energy: -0.518 local terms energy: -105.721982 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -339.189888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.189888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.587457 (E_RNA) where: Base-Base interactions energy: -225.881 where: short stacking energy: -109.708 Base-Backbone interact. energy: -0.662 local terms energy: -113.044704 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -30.259 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: 6 Temperature: 1.250000 Total energy: -279.829499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.829499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.829499 (E_RNA) where: Base-Base interactions energy: -174.050 where: short stacking energy: -77.948 Base-Backbone interact. energy: -0.937 local terms energy: -104.841929 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: -0.000 (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: 6 Temperature: 1.300000 Total energy: -291.578559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.578559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.664727 (E_RNA) where: Base-Base interactions energy: -188.617 where: short stacking energy: -90.974 Base-Backbone interact. energy: -0.653 local terms energy: -102.394211 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -19.704 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: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -253.513051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.513051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.537693 (E_RNA) where: Base-Base interactions energy: -159.676 where: short stacking energy: -74.186 Base-Backbone interact. energy: -0.337 local terms energy: -93.524525 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -12.204 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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -402.639384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.639384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.639384 (E_RNA) where: Base-Base interactions energy: -265.036 where: short stacking energy: -128.689 Base-Backbone interact. energy: 3.379 local terms energy: -140.981704 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -39.527 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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -361.870728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.870728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.935912 (E_RNA) where: Base-Base interactions energy: -235.593 where: short stacking energy: -105.220 Base-Backbone interact. energy: -2.226 local terms energy: -124.116114 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -29.926 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -321.192622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.192622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.863052 (E_RNA) where: Base-Base interactions energy: -229.355 where: short stacking energy: -96.459 Base-Backbone interact. energy: -1.145 local terms energy: -96.363089 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -345.717357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.717357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.912751 (E_RNA) where: Base-Base interactions energy: -228.587 where: short stacking energy: -112.692 Base-Backbone interact. energy: -0.006 local terms energy: -117.319045 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -34.194 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: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -349.418118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.418118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.683777 (E_RNA) where: Base-Base interactions energy: -233.009 where: short stacking energy: -106.037 Base-Backbone interact. energy: -0.233 local terms energy: -116.442250 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -328.924405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.924405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.995295 (E_RNA) where: Base-Base interactions energy: -216.399 where: short stacking energy: -105.598 Base-Backbone interact. energy: -0.601 local terms energy: -111.994880 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -303.985654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.985654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.387101 (E_RNA) where: Base-Base interactions energy: -210.169 where: short stacking energy: -107.907 Base-Backbone interact. energy: -0.450 local terms energy: -99.767720 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -302.404919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.404919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.492076 (E_RNA) where: Base-Base interactions energy: -190.263 where: short stacking energy: -98.732 Base-Backbone interact. energy: 0.827 local terms energy: -113.055445 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -24.123 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: 7 Temperature: 1.300000 Total energy: -263.605880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.605880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.884242 (E_RNA) where: Base-Base interactions energy: -172.327 where: short stacking energy: -83.364 Base-Backbone interact. energy: -0.786 local terms energy: -90.771497 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -19.691 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -273.665862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.665862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.702256 (E_RNA) where: Base-Base interactions energy: -176.432 where: short stacking energy: -93.113 Base-Backbone interact. energy: 2.658 local terms energy: -99.928580 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -21.014 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: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -406.816190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.816190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.827352 (E_RNA) where: Base-Base interactions energy: -267.447 where: short stacking energy: -134.775 Base-Backbone interact. energy: -0.011 local terms energy: -139.368721 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -372.147515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.147515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.214904 (E_RNA) where: Base-Base interactions energy: -256.762 where: short stacking energy: -118.336 Base-Backbone interact. energy: -0.082 local terms energy: -115.371454 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -30.253 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: 8 Temperature: 1.000000 Total energy: -347.715535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.715535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.923085 (E_RNA) where: Base-Base interactions energy: -224.804 where: short stacking energy: -117.773 Base-Backbone interact. energy: -0.691 local terms energy: -122.427890 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -337.437161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.437161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.539638 (E_RNA) where: Base-Base interactions energy: -223.061 where: short stacking energy: -104.793 Base-Backbone interact. energy: -1.438 local terms energy: -116.041273 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 3.102 (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: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -350.556135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.556135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.756195 (E_RNA) where: Base-Base interactions energy: -238.734 where: short stacking energy: -118.007 Base-Backbone interact. energy: -0.554 local terms energy: -111.468407 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -381.655990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.655990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.811954 (E_RNA) where: Base-Base interactions energy: -259.967 where: short stacking energy: -120.031 Base-Backbone interact. energy: 0.308 local terms energy: -122.152067 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -35.172 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: 8 Temperature: 1.200000 Total energy: -305.622913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.622913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.794562 (E_RNA) where: Base-Base interactions energy: -201.930 where: short stacking energy: -100.154 Base-Backbone interact. energy: -0.532 local terms energy: -107.333230 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 4.172 (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: 8 Temperature: 1.250000 Total energy: -309.774404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.774404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.085709 (E_RNA) where: Base-Base interactions energy: -206.542 where: short stacking energy: -99.317 Base-Backbone interact. energy: -0.768 local terms energy: -102.775899 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -285.169474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.169474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.397721 (E_RNA) where: Base-Base interactions energy: -188.017 where: short stacking energy: -98.893 Base-Backbone interact. energy: -0.130 local terms energy: -97.250986 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -262.597339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.597339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.671671 (E_RNA) where: Base-Base interactions energy: -170.984 where: short stacking energy: -79.286 Base-Backbone interact. energy: -0.247 local terms energy: -91.440501 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -19.180 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: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -408.949026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.949026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.960605 (E_RNA) where: Base-Base interactions energy: -267.153 where: short stacking energy: -126.015 Base-Backbone interact. energy: -0.092 local terms energy: -141.715570 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -39.281 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: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -389.582787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.582787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.756006 (E_RNA) where: Base-Base interactions energy: -264.414 where: short stacking energy: -119.748 Base-Backbone interact. energy: -1.350 local terms energy: -123.992140 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -344.763546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.763546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.781627 (E_RNA) where: Base-Base interactions energy: -227.570 where: short stacking energy: -114.608 Base-Backbone interact. energy: -0.473 local terms energy: -116.738453 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -31.058 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: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -394.534311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.534311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.571403 (E_RNA) where: Base-Base interactions energy: -263.935 where: short stacking energy: -127.879 Base-Backbone interact. energy: -0.897 local terms energy: -129.739366 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -36.174 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: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -310.185725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.185725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.130981 (E_RNA) where: Base-Base interactions energy: -204.336 where: short stacking energy: -100.908 Base-Backbone interact. energy: -0.003 local terms energy: -111.792453 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -375.704523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.704523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.839625 (E_RNA) where: Base-Base interactions energy: -255.406 where: short stacking energy: -119.110 Base-Backbone interact. energy: -1.486 local terms energy: -118.947526 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -35.618 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: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -257.610029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.610029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.879935 (E_RNA) where: Base-Base interactions energy: -161.349 where: short stacking energy: -94.139 Base-Backbone interact. energy: 2.406 local terms energy: -102.937221 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -20.681 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -301.840345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.840345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.907387 (E_RNA) where: Base-Base interactions energy: -194.214 where: short stacking energy: -90.281 Base-Backbone interact. energy: -0.098 local terms energy: -107.595255 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -274.164638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.164638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.217031 (E_RNA) where: Base-Base interactions energy: -170.823 where: short stacking energy: -81.532 Base-Backbone interact. energy: -0.343 local terms energy: -103.051370 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -15.973 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: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -281.994904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.994904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.110881 (E_RNA) where: Base-Base interactions energy: -178.782 where: short stacking energy: -93.558 Base-Backbone interact. energy: -0.923 local terms energy: -102.406372 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -27.492 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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -401.003322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.003322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.025531 (E_RNA) where: Base-Base interactions energy: -274.027 where: short stacking energy: -123.440 Base-Backbone interact. energy: -0.231 local terms energy: -126.767346 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -34.458 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: 10 Temperature: 0.950000 Total energy: -402.750697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.750697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.768558 (E_RNA) where: Base-Base interactions energy: -279.171 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.000 local terms energy: -123.596968 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -399.307227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.307227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.520005 (E_RNA) where: Base-Base interactions energy: -278.213 where: short stacking energy: -127.865 Base-Backbone interact. energy: -0.127 local terms energy: -121.179949 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -35.972 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: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -338.792555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.792555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.820292 (E_RNA) where: Base-Base interactions energy: -219.881 where: short stacking energy: -116.235 Base-Backbone interact. energy: 0.252 local terms energy: -119.190764 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -30.752 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: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -376.988957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.988957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.988957 (E_RNA) where: Base-Base interactions energy: -249.673 where: short stacking energy: -116.791 Base-Backbone interact. energy: -0.577 local terms energy: -126.738652 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -36.821 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: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -277.498064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.498064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.244137 (E_RNA) where: Base-Base interactions energy: -191.499 where: short stacking energy: -90.616 Base-Backbone interact. energy: -0.730 local terms energy: -91.015097 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 5.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -340.420534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.420534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.489889 (E_RNA) where: Base-Base interactions energy: -227.872 where: short stacking energy: -109.989 Base-Backbone interact. energy: -0.651 local terms energy: -111.966749 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -29.202 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: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -284.416981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.416981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.805751 (E_RNA) where: Base-Base interactions energy: -187.268 where: short stacking energy: -99.350 Base-Backbone interact. energy: -0.252 local terms energy: -97.286076 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -279.096145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.096145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.152298 (E_RNA) where: Base-Base interactions energy: -187.493 where: short stacking energy: -75.551 Base-Backbone interact. energy: -0.649 local terms energy: -91.010166 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -19.988 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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -267.109788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.109788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.253068 (E_RNA) where: Base-Base interactions energy: -174.247 where: short stacking energy: -87.804 Base-Backbone interact. energy: -0.045 local terms energy: -92.960862 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -21.783 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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -414.003268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.003268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.094328 (E_RNA) where: Base-Base interactions energy: -271.942 where: short stacking energy: -132.500 Base-Backbone interact. energy: -1.128 local terms energy: -141.024014 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -395.489821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.489821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.658894 (E_RNA) where: Base-Base interactions energy: -263.590 where: short stacking energy: -128.118 Base-Backbone interact. energy: -0.258 local terms energy: -131.810218 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -40.131 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: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -401.825131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.825131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.825131 (E_RNA) where: Base-Base interactions energy: -265.198 where: short stacking energy: -125.791 Base-Backbone interact. energy: -1.101 local terms energy: -135.526015 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -37.752 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: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -385.518632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.518632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.636850 (E_RNA) where: Base-Base interactions energy: -269.873 where: short stacking energy: -124.477 Base-Backbone interact. energy: -0.443 local terms energy: -115.320711 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -33.100 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: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -375.496453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.496453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.561329 (E_RNA) where: Base-Base interactions energy: -264.923 where: short stacking energy: -124.067 Base-Backbone interact. energy: -0.720 local terms energy: -109.918192 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -31.128 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: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -355.166493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.166493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.185195 (E_RNA) where: Base-Base interactions energy: -242.651 where: short stacking energy: -120.991 Base-Backbone interact. energy: -0.439 local terms energy: -112.095635 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -32.275 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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -277.135101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.135101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.911358 (E_RNA) where: Base-Base interactions energy: -196.868 where: short stacking energy: -95.370 Base-Backbone interact. energy: 0.190 local terms energy: -89.233503 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 8.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -309.008177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.008177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.084082 (E_RNA) where: Base-Base interactions energy: -210.024 where: short stacking energy: -98.108 Base-Backbone interact. energy: 0.641 local terms energy: -99.701002 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -27.851 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: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -268.526169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.526169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.658341 (E_RNA) where: Base-Base interactions energy: -174.551 where: short stacking energy: -86.270 Base-Backbone interact. energy: 0.576 local terms energy: -94.682780 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -17.692 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: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -291.035946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.035946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.368166 (E_RNA) where: Base-Base interactions energy: -186.277 where: short stacking energy: -80.206 Base-Backbone interact. energy: -0.935 local terms energy: -104.155881 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -21.684 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: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -402.348968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.348968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.392892 (E_RNA) where: Base-Base interactions energy: -277.870 where: short stacking energy: -132.218 Base-Backbone interact. energy: -0.251 local terms energy: -124.271946 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -37.786 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: 12 Temperature: 0.950000 Total energy: -403.145259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.145259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.146190 (E_RNA) where: Base-Base interactions energy: -267.453 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.154 local terms energy: -135.539162 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -39.880 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: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -389.491347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.491347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.577909 (E_RNA) where: Base-Base interactions energy: -255.719 where: short stacking energy: -123.756 Base-Backbone interact. energy: -0.351 local terms energy: -133.507513 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -34.867 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: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -386.661773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.661773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.861410 (E_RNA) where: Base-Base interactions energy: -263.116 where: short stacking energy: -123.747 Base-Backbone interact. energy: -0.838 local terms energy: -122.907145 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -370.141384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.141384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.369625 (E_RNA) where: Base-Base interactions energy: -244.815 where: short stacking energy: -116.489 Base-Backbone interact. energy: -0.524 local terms energy: -125.030290 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -316.180507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.180507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.180507 (E_RNA) where: Base-Base interactions energy: -210.029 where: short stacking energy: -104.663 Base-Backbone interact. energy: -0.404 local terms energy: -105.747279 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -289.917201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.917201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.917201 (E_RNA) where: Base-Base interactions energy: -188.172 where: short stacking energy: -98.284 Base-Backbone interact. energy: -0.388 local terms energy: -101.357488 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -23.995 Dist. restrs. and SS energy: -0.000 (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: 12 Temperature: 1.250000 Total energy: -262.528207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.528207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.877709 (E_RNA) where: Base-Base interactions energy: -171.311 where: short stacking energy: -73.861 Base-Backbone interact. energy: 1.962 local terms energy: -93.528350 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -11.116 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: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -292.918781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.918781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.056398 (E_RNA) where: Base-Base interactions energy: -193.614 where: short stacking energy: -94.394 Base-Backbone interact. energy: 0.527 local terms energy: -99.969619 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -18.491 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: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -259.345490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.345490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.452644 (E_RNA) where: Base-Base interactions energy: -178.509 where: short stacking energy: -75.399 Base-Backbone interact. energy: -0.403 local terms energy: -80.540682 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -15.655 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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -401.225300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.225300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.267791 (E_RNA) where: Base-Base interactions energy: -273.017 where: short stacking energy: -121.059 Base-Backbone interact. energy: -1.868 local terms energy: -126.383152 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -37.573 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: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -404.479332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.479332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.523315 (E_RNA) where: Base-Base interactions energy: -274.181 where: short stacking energy: -133.746 Base-Backbone interact. energy: -0.289 local terms energy: -130.052793 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -31.966 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: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -394.539781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.539781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.574275 (E_RNA) where: Base-Base interactions energy: -269.450 where: short stacking energy: -133.913 Base-Backbone interact. energy: 2.564 local terms energy: -127.688323 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -37.980 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: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -386.523110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.523110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.556404 (E_RNA) where: Base-Base interactions energy: -258.554 where: short stacking energy: -122.122 Base-Backbone interact. energy: -0.367 local terms energy: -127.634789 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -33.471 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: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -364.130070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.130070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.486582 (E_RNA) where: Base-Base interactions energy: -244.260 where: short stacking energy: -111.818 Base-Backbone interact. energy: 0.022 local terms energy: -120.248338 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -318.310826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.310826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.333447 (E_RNA) where: Base-Base interactions energy: -208.488 where: short stacking energy: -104.176 Base-Backbone interact. energy: -0.828 local terms energy: -109.017211 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -27.084 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: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -308.035855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.035855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.050484 (E_RNA) where: Base-Base interactions energy: -199.487 where: short stacking energy: -102.806 Base-Backbone interact. energy: -0.219 local terms energy: -108.343955 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -27.370 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: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -268.977124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.977124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.057720 (E_RNA) where: Base-Base interactions energy: -172.715 where: short stacking energy: -79.290 Base-Backbone interact. energy: -0.189 local terms energy: -96.153198 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -271.753406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.753406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.877126 (E_RNA) where: Base-Base interactions energy: -171.323 where: short stacking energy: -84.191 Base-Backbone interact. energy: -0.408 local terms energy: -100.146264 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -275.677102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.677102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.167354 (E_RNA) where: Base-Base interactions energy: -181.486 where: short stacking energy: -84.333 Base-Backbone interact. energy: -0.654 local terms energy: -94.027305 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -408.929600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.929600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.929600 (E_RNA) where: Base-Base interactions energy: -272.237 where: short stacking energy: -131.151 Base-Backbone interact. energy: -0.123 local terms energy: -136.569113 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.000 (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: 14 Temperature: 0.950000 Total energy: -399.925326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.925326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.933568 (E_RNA) where: Base-Base interactions energy: -270.343 where: short stacking energy: -117.417 Base-Backbone interact. energy: 1.683 local terms energy: -131.273956 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -36.736 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: 14 Temperature: 1.000000 Total energy: -395.962694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.962694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.987228 (E_RNA) where: Base-Base interactions energy: -263.267 where: short stacking energy: -129.277 Base-Backbone interact. energy: -0.498 local terms energy: -132.222138 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -39.178 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: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -382.245905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.245905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.305389 (E_RNA) where: Base-Base interactions energy: -253.005 where: short stacking energy: -125.018 Base-Backbone interact. energy: -0.035 local terms energy: -129.265878 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -354.373120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.373120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.479634 (E_RNA) where: Base-Base interactions energy: -242.200 where: short stacking energy: -109.325 Base-Backbone interact. energy: -0.186 local terms energy: -112.093568 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -25.431 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: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -350.010003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.010003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.167740 (E_RNA) where: Base-Base interactions energy: -235.450 where: short stacking energy: -118.870 Base-Backbone interact. energy: -0.442 local terms energy: -114.275673 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -31.139 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: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -288.505429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.505429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.526131 (E_RNA) where: Base-Base interactions energy: -186.060 where: short stacking energy: -91.506 Base-Backbone interact. energy: -1.338 local terms energy: -101.128893 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -17.413 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: 14 Temperature: 1.250000 Total energy: -289.867084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.867084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.342806 (E_RNA) where: Base-Base interactions energy: -194.289 where: short stacking energy: -100.620 Base-Backbone interact. energy: 1.435 local terms energy: -97.488633 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -256.496598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.496598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.699736 (E_RNA) where: Base-Base interactions energy: -167.865 where: short stacking energy: -77.206 Base-Backbone interact. energy: -0.470 local terms energy: -88.364118 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -17.900 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: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -253.513683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.513683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.494732 (E_RNA) where: Base-Base interactions energy: -155.279 where: short stacking energy: -67.993 Base-Backbone interact. energy: -0.207 local terms energy: -99.009559 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -16.415 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -407.183318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.183318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.196415 (E_RNA) where: Base-Base interactions energy: -273.759 where: short stacking energy: -132.518 Base-Backbone interact. energy: -0.341 local terms energy: -133.096868 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -39.857 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: 15 Temperature: 0.950000 Total energy: -403.513945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.513945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.513945 (E_RNA) where: Base-Base interactions energy: -276.077 where: short stacking energy: -124.295 Base-Backbone interact. energy: -0.571 local terms energy: -126.866499 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: -0.000 (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: 15 Temperature: 1.000000 Total energy: -387.099384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.099384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.162941 (E_RNA) where: Base-Base interactions energy: -262.617 where: short stacking energy: -129.227 Base-Backbone interact. energy: -1.211 local terms energy: -123.334919 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -39.935 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: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -382.796571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.796571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.088790 (E_RNA) where: Base-Base interactions energy: -257.449 where: short stacking energy: -118.877 Base-Backbone interact. energy: 0.245 local terms energy: -125.885398 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -348.653582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.653582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.793606 (E_RNA) where: Base-Base interactions energy: -236.800 where: short stacking energy: -103.897 Base-Backbone interact. energy: -0.025 local terms energy: -111.968634 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -28.915 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: 15 Temperature: 1.150000 Total energy: -298.425368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.425368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.595381 (E_RNA) where: Base-Base interactions energy: -194.286 where: short stacking energy: -101.542 Base-Backbone interact. energy: -0.124 local terms energy: -104.184822 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -23.918 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: 15 Temperature: 1.200000 Total energy: -338.337303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.337303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.415704 (E_RNA) where: Base-Base interactions energy: -232.906 where: short stacking energy: -106.318 Base-Backbone interact. energy: -0.085 local terms energy: -105.424372 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -30.572 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: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -283.541081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.541081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.712907 (E_RNA) where: Base-Base interactions energy: -172.820 where: short stacking energy: -94.467 Base-Backbone interact. energy: -0.730 local terms energy: -110.162776 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -29.063 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: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -278.226847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.226847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.290241 (E_RNA) where: Base-Base interactions energy: -177.808 where: short stacking energy: -87.127 Base-Backbone interact. energy: -0.522 local terms energy: -99.960737 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -270.512974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.512974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.535910 (E_RNA) where: Base-Base interactions energy: -177.263 where: short stacking energy: -84.223 Base-Backbone interact. energy: -0.033 local terms energy: -93.239566 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -15.838 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: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -406.874160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.874160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.055664 (E_RNA) where: Base-Base interactions energy: -271.804 where: short stacking energy: -132.035 Base-Backbone interact. energy: -0.615 local terms energy: -134.636661 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -400.398452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.398452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.599357 (E_RNA) where: Base-Base interactions energy: -266.788 where: short stacking energy: -128.977 Base-Backbone interact. energy: -0.374 local terms energy: -133.437784 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -393.864453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.864453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.007773 (E_RNA) where: Base-Base interactions energy: -263.192 where: short stacking energy: -127.018 Base-Backbone interact. energy: -1.092 local terms energy: -129.723973 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -37.471 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: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -384.856275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.856275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.865488 (E_RNA) where: Base-Base interactions energy: -269.091 where: short stacking energy: -129.821 Base-Backbone interact. energy: -1.532 local terms energy: -114.242765 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -332.938293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.938293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.938293 (E_RNA) where: Base-Base interactions energy: -236.762 where: short stacking energy: -106.563 Base-Backbone interact. energy: -0.116 local terms energy: -96.059498 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -30.261 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: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -306.657474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.657474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.742828 (E_RNA) where: Base-Base interactions energy: -196.714 where: short stacking energy: -104.919 Base-Backbone interact. energy: -0.107 local terms energy: -109.921222 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -28.423 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: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -333.632270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.632270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.076592 (E_RNA) where: Base-Base interactions energy: -213.928 where: short stacking energy: -98.774 Base-Backbone interact. energy: -0.068 local terms energy: -120.080251 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -305.700249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.700249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.959304 (E_RNA) where: Base-Base interactions energy: -206.687 where: short stacking energy: -99.617 Base-Backbone interact. energy: 0.622 local terms energy: -99.894731 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -290.762814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.762814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.800800 (E_RNA) where: Base-Base interactions energy: -188.676 where: short stacking energy: -101.610 Base-Backbone interact. energy: -0.277 local terms energy: -101.847885 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -27.244 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: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -262.269009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.269009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.458257 (E_RNA) where: Base-Base interactions energy: -165.446 where: short stacking energy: -79.177 Base-Backbone interact. energy: -2.120 local terms energy: -94.891481 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -17.876 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: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -405.762131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.762131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.769195 (E_RNA) where: Base-Base interactions energy: -276.063 where: short stacking energy: -130.599 Base-Backbone interact. energy: -1.284 local terms energy: -128.421238 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -411.927006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.927006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.214264 (E_RNA) where: Base-Base interactions energy: -280.380 where: short stacking energy: -129.536 Base-Backbone interact. energy: -0.583 local terms energy: -131.250643 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -395.902726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.902726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.902726 (E_RNA) where: Base-Base interactions energy: -272.430 where: short stacking energy: -136.978 Base-Backbone interact. energy: -0.321 local terms energy: -123.151586 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: -0.000 (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: 17 Temperature: 1.050000 Total energy: -355.230659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.230659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.326031 (E_RNA) where: Base-Base interactions energy: -242.795 where: short stacking energy: -119.647 Base-Backbone interact. energy: -0.459 local terms energy: -112.072693 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -31.996 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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -362.304284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.304284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.408411 (E_RNA) where: Base-Base interactions energy: -246.448 where: short stacking energy: -111.792 Base-Backbone interact. energy: -0.240 local terms energy: -115.720386 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -29.318 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: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -333.431621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.431621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.472132 (E_RNA) where: Base-Base interactions energy: -219.719 where: short stacking energy: -104.412 Base-Backbone interact. energy: 3.275 local terms energy: -117.028981 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -31.441 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: 17 Temperature: 1.200000 Total energy: -319.721944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.721944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.829393 (E_RNA) where: Base-Base interactions energy: -206.125 where: short stacking energy: -105.590 Base-Backbone interact. energy: -0.319 local terms energy: -113.385732 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -31.424 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: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -310.291985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.291985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.388216 (E_RNA) where: Base-Base interactions energy: -206.308 where: short stacking energy: -96.002 Base-Backbone interact. energy: -0.066 local terms energy: -104.014173 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -29.194 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: 17 Temperature: 1.300000 Total energy: -277.154142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.154142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.190391 (E_RNA) where: Base-Base interactions energy: -189.272 where: short stacking energy: -82.134 Base-Backbone interact. energy: -0.046 local terms energy: -87.871839 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -18.630 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: 17 Temperature: 1.350000 Total energy: -258.879981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.879981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.930589 (E_RNA) where: Base-Base interactions energy: -170.097 where: short stacking energy: -79.382 Base-Backbone interact. energy: -0.031 local terms energy: -88.802524 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -20.244 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: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -413.565511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.565511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.728565 (E_RNA) where: Base-Base interactions energy: -286.058 where: short stacking energy: -129.462 Base-Backbone interact. energy: -0.043 local terms energy: -127.627242 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -401.906483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.906483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.911962 (E_RNA) where: Base-Base interactions energy: -269.275 where: short stacking energy: -128.562 Base-Backbone interact. energy: -0.125 local terms energy: -132.511454 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -38.724 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: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -392.187301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.187301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.215163 (E_RNA) where: Base-Base interactions energy: -270.623 where: short stacking energy: -129.702 Base-Backbone interact. energy: 5.939 local terms energy: -127.531520 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -37.661 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: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -346.487761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.487761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.069496 (E_RNA) where: Base-Base interactions energy: -226.015 where: short stacking energy: -107.897 Base-Backbone interact. energy: -0.103 local terms energy: -120.951526 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -27.520 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: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -344.203218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.203218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.210467 (E_RNA) where: Base-Base interactions energy: -238.106 where: short stacking energy: -119.168 Base-Backbone interact. energy: -0.058 local terms energy: -106.046988 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -31.438 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: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -336.663450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.663450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.681661 (E_RNA) where: Base-Base interactions energy: -216.979 where: short stacking energy: -107.165 Base-Backbone interact. energy: -0.171 local terms energy: -119.531376 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -28.699 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: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -319.594988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.594988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.674971 (E_RNA) where: Base-Base interactions energy: -211.765 where: short stacking energy: -113.383 Base-Backbone interact. energy: -1.047 local terms energy: -106.862799 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -28.024 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: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -307.087929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.087929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.101249 (E_RNA) where: Base-Base interactions energy: -202.228 where: short stacking energy: -92.670 Base-Backbone interact. energy: 0.201 local terms energy: -105.073420 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -23.787 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: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -298.376983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.376983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.380287 (E_RNA) where: Base-Base interactions energy: -197.087 where: short stacking energy: -90.134 Base-Backbone interact. energy: -0.092 local terms energy: -101.201295 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -22.825 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: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -261.362962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.362962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.451571 (E_RNA) where: Base-Base interactions energy: -169.781 where: short stacking energy: -86.540 Base-Backbone interact. energy: -0.685 local terms energy: -90.985933 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -21.036 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: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -409.539904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.539904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.674502 (E_RNA) where: Base-Base interactions energy: -277.171 where: short stacking energy: -125.598 Base-Backbone interact. energy: -0.476 local terms energy: -132.027778 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -394.867482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.867482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.880853 (E_RNA) where: Base-Base interactions energy: -262.038 where: short stacking energy: -122.187 Base-Backbone interact. energy: -0.532 local terms energy: -132.311205 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -36.727 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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -391.637300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.637300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.674146 (E_RNA) where: Base-Base interactions energy: -259.748 where: short stacking energy: -128.639 Base-Backbone interact. energy: -0.006 local terms energy: -131.920034 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -23.116 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: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -363.298814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.298814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.401360 (E_RNA) where: Base-Base interactions energy: -246.409 where: short stacking energy: -113.412 Base-Backbone interact. energy: -0.914 local terms energy: -116.078021 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -356.240517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.240517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.695295 (E_RNA) where: Base-Base interactions energy: -243.694 where: short stacking energy: -127.853 Base-Backbone interact. energy: -0.993 local terms energy: -112.008567 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -32.337 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: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -341.752521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.752521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.803115 (E_RNA) where: Base-Base interactions energy: -226.167 where: short stacking energy: -110.310 Base-Backbone interact. energy: -0.424 local terms energy: -115.213017 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -29.187 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: 19 Temperature: 1.200000 Total energy: -328.654609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.654609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.953789 (E_RNA) where: Base-Base interactions energy: -213.375 where: short stacking energy: -107.479 Base-Backbone interact. energy: -1.039 local terms energy: -114.539925 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -294.207231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.207231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.254138 (E_RNA) where: Base-Base interactions energy: -194.275 where: short stacking energy: -86.033 Base-Backbone interact. energy: -0.100 local terms energy: -99.878853 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -305.170218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.170218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.444862 (E_RNA) where: Base-Base interactions energy: -206.709 where: short stacking energy: -94.574 Base-Backbone interact. energy: -0.091 local terms energy: -98.645097 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -27.656 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: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -268.214911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.214911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.314575 (E_RNA) where: Base-Base interactions energy: -173.122 where: short stacking energy: -82.935 Base-Backbone interact. energy: -0.240 local terms energy: -94.953027 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -24.050 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -397.791539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.791539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.078222 (E_RNA) where: Base-Base interactions energy: -269.341 where: short stacking energy: -127.143 Base-Backbone interact. energy: -0.057 local terms energy: -128.680237 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -400.407328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.407328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.414331 (E_RNA) where: Base-Base interactions energy: -272.778 where: short stacking energy: -134.211 Base-Backbone interact. energy: -0.179 local terms energy: -127.457167 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -39.382 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: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -395.358898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.358898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.391438 (E_RNA) where: Base-Base interactions energy: -265.819 where: short stacking energy: -130.490 Base-Backbone interact. energy: -0.007 local terms energy: -129.565617 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -38.827 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: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -378.011158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.011158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.011158 (E_RNA) where: Base-Base interactions energy: -254.148 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.651 local terms energy: -123.211843 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -36.631 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: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -363.080072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.080072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.153265 (E_RNA) where: Base-Base interactions energy: -253.172 where: short stacking energy: -121.278 Base-Backbone interact. energy: -0.023 local terms energy: -109.958538 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -33.806 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: 20 Temperature: 1.150000 Total energy: -336.064448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.064448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.064448 (E_RNA) where: Base-Base interactions energy: -226.678 where: short stacking energy: -98.666 Base-Backbone interact. energy: -0.929 local terms energy: -108.457790 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -27.605 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: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -346.137422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.137422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.305795 (E_RNA) where: Base-Base interactions energy: -244.194 where: short stacking energy: -104.996 Base-Backbone interact. energy: -0.462 local terms energy: -101.649624 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -26.826 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: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -302.612749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.612749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.811388 (E_RNA) where: Base-Base interactions energy: -200.960 where: short stacking energy: -99.455 Base-Backbone interact. energy: -0.689 local terms energy: -101.162312 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -24.113 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -300.201945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.201945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.393374 (E_RNA) where: Base-Base interactions energy: -200.811 where: short stacking energy: -95.182 Base-Backbone interact. energy: -0.333 local terms energy: -99.248679 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -18.762 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: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -266.215252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.215252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.453356 (E_RNA) where: Base-Base interactions energy: -178.635 where: short stacking energy: -77.856 Base-Backbone interact. energy: 0.092 local terms energy: -87.910476 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -407.267255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.267255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.302521 (E_RNA) where: Base-Base interactions energy: -266.998 where: short stacking energy: -121.517 Base-Backbone interact. energy: -1.150 local terms energy: -139.153947 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -38.817 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: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -396.810431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.810431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.842612 (E_RNA) where: Base-Base interactions energy: -259.640 where: short stacking energy: -131.386 Base-Backbone interact. energy: -0.877 local terms energy: -136.325686 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -37.693 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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -392.908301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.908301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.947301 (E_RNA) where: Base-Base interactions energy: -260.573 where: short stacking energy: -130.008 Base-Backbone interact. energy: -0.898 local terms energy: -131.476088 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -39.215 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: 21 Temperature: 1.050000 Total energy: -381.867180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.867180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.880024 (E_RNA) where: Base-Base interactions energy: -254.232 where: short stacking energy: -117.234 Base-Backbone interact. energy: -0.951 local terms energy: -126.696910 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -34.485 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: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -368.957741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.957741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.044384 (E_RNA) where: Base-Base interactions energy: -248.004 where: short stacking energy: -125.465 Base-Backbone interact. energy: -0.606 local terms energy: -120.434581 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -351.631447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.631447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.749721 (E_RNA) where: Base-Base interactions energy: -232.074 where: short stacking energy: -113.504 Base-Backbone interact. energy: -0.644 local terms energy: -119.031903 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -32.517 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: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -328.452119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.452119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.640620 (E_RNA) where: Base-Base interactions energy: -216.927 where: short stacking energy: -93.327 Base-Backbone interact. energy: -0.195 local terms energy: -111.519081 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -27.312 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: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -315.116440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.116440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.167639 (E_RNA) where: Base-Base interactions energy: -216.477 where: short stacking energy: -106.407 Base-Backbone interact. energy: -0.188 local terms energy: -98.502421 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -30.181 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: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -295.021902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.021902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.410270 (E_RNA) where: Base-Base interactions energy: -200.536 where: short stacking energy: -93.158 Base-Backbone interact. energy: -0.209 local terms energy: -94.666022 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -21.530 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: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -279.580529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.580529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.772359 (E_RNA) where: Base-Base interactions energy: -191.703 where: short stacking energy: -94.424 Base-Backbone interact. energy: -0.270 local terms energy: -88.799335 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -11.823 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -402.279088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.279088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.502223 (E_RNA) where: Base-Base interactions energy: -263.611 where: short stacking energy: -124.413 Base-Backbone interact. energy: -0.059 local terms energy: -138.832557 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -393.210598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.210598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.316080 (E_RNA) where: Base-Base interactions energy: -258.423 where: short stacking energy: -131.143 Base-Backbone interact. energy: -0.939 local terms energy: -133.953811 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -39.344 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: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -396.978326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.978326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.982146 (E_RNA) where: Base-Base interactions energy: -269.869 where: short stacking energy: -126.660 Base-Backbone interact. energy: -1.335 local terms energy: -125.777746 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -40.220 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: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -385.375937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.375937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.383170 (E_RNA) where: Base-Base interactions energy: -269.373 where: short stacking energy: -119.469 Base-Backbone interact. energy: -0.580 local terms energy: -115.430647 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -35.090 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: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -338.564569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.564569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.751913 (E_RNA) where: Base-Base interactions energy: -232.883 where: short stacking energy: -105.240 Base-Backbone interact. energy: 3.796 local terms energy: -109.664284 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -27.960 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: 22 Temperature: 1.150000 Total energy: -332.713205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.713205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.040439 (E_RNA) where: Base-Base interactions energy: -214.559 where: short stacking energy: -99.863 Base-Backbone interact. energy: -0.411 local terms energy: -118.070467 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -308.177993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.177993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.466463 (E_RNA) where: Base-Base interactions energy: -187.366 where: short stacking energy: -93.016 Base-Backbone interact. energy: -0.139 local terms energy: -120.961349 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -309.000350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.000350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.048549 (E_RNA) where: Base-Base interactions energy: -201.715 where: short stacking energy: -103.321 Base-Backbone interact. energy: 1.229 local terms energy: -108.562894 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -26.178 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: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -296.427573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.427573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.523624 (E_RNA) where: Base-Base interactions energy: -190.771 where: short stacking energy: -92.730 Base-Backbone interact. energy: -1.169 local terms energy: -104.583403 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -28.500 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: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -255.036802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.036802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.174109 (E_RNA) where: Base-Base interactions energy: -158.127 where: short stacking energy: -69.086 Base-Backbone interact. energy: -1.128 local terms energy: -95.918710 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -13.005 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: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -407.393892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.393892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.422264 (E_RNA) where: Base-Base interactions energy: -273.235 where: short stacking energy: -135.474 Base-Backbone interact. energy: -0.616 local terms energy: -133.571521 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -392.825368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.825368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.076312 (E_RNA) where: Base-Base interactions energy: -269.463 where: short stacking energy: -131.663 Base-Backbone interact. energy: -0.205 local terms energy: -123.408652 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -389.212997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.212997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.212997 (E_RNA) where: Base-Base interactions energy: -259.073 where: short stacking energy: -123.803 Base-Backbone interact. energy: 0.880 local terms energy: -131.020140 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -38.665 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: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -379.336293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.336293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.394190 (E_RNA) where: Base-Base interactions energy: -260.908 where: short stacking energy: -124.343 Base-Backbone interact. energy: -0.235 local terms energy: -118.251037 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -35.060 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: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -352.373670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.373670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.391152 (E_RNA) where: Base-Base interactions energy: -245.426 where: short stacking energy: -103.048 Base-Backbone interact. energy: -0.064 local terms energy: -106.901884 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -317.188830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.188830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.245619 (E_RNA) where: Base-Base interactions energy: -210.603 where: short stacking energy: -103.607 Base-Backbone interact. energy: -0.265 local terms energy: -106.378356 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -319.405650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.405650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.549663 (E_RNA) where: Base-Base interactions energy: -205.332 where: short stacking energy: -107.470 Base-Backbone interact. energy: -0.576 local terms energy: -113.641098 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -28.090 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: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -309.993841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.993841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.303962 (E_RNA) where: Base-Base interactions energy: -202.186 where: short stacking energy: -94.005 Base-Backbone interact. energy: -0.089 local terms energy: -108.029446 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -315.578571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.578571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.725874 (E_RNA) where: Base-Base interactions energy: -205.986 where: short stacking energy: -93.942 Base-Backbone interact. energy: -0.372 local terms energy: -109.367722 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -24.979 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: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -260.462688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.462688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.810176 (E_RNA) where: Base-Base interactions energy: -167.623 where: short stacking energy: -80.283 Base-Backbone interact. energy: -0.986 local terms energy: -92.200742 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -409.271159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.271159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.356102 (E_RNA) where: Base-Base interactions energy: -277.998 where: short stacking energy: -134.425 Base-Backbone interact. energy: -0.576 local terms energy: -130.781590 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -398.438351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.438351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.455117 (E_RNA) where: Base-Base interactions energy: -271.366 where: short stacking energy: -136.491 Base-Backbone interact. energy: -0.234 local terms energy: -126.855120 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -41.100 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: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -378.614095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.614095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.623566 (E_RNA) where: Base-Base interactions energy: -258.389 where: short stacking energy: -121.085 Base-Backbone interact. energy: -0.227 local terms energy: -120.007725 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -31.062 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: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -380.641711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.641711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.702562 (E_RNA) where: Base-Base interactions energy: -265.264 where: short stacking energy: -116.740 Base-Backbone interact. energy: -0.113 local terms energy: -115.325201 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -33.497 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: 24 Temperature: 1.100000 Total energy: -362.050345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.050345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.507288 (E_RNA) where: Base-Base interactions energy: -241.714 where: short stacking energy: -120.195 Base-Backbone interact. energy: -0.404 local terms energy: -120.389779 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -33.878 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: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -314.309915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.309915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.314503 (E_RNA) where: Base-Base interactions energy: -208.349 where: short stacking energy: -110.512 Base-Backbone interact. energy: 0.333 local terms energy: -106.298291 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -28.566 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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -322.797023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.797023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.970866 (E_RNA) where: Base-Base interactions energy: -214.080 where: short stacking energy: -106.660 Base-Backbone interact. energy: -0.268 local terms energy: -108.622566 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -306.145700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.145700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.176828 (E_RNA) where: Base-Base interactions energy: -202.633 where: short stacking energy: -94.645 Base-Backbone interact. energy: -0.097 local terms energy: -103.446228 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -24.874 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: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -334.057980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.057980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.201561 (E_RNA) where: Base-Base interactions energy: -229.766 where: short stacking energy: -114.425 Base-Backbone interact. energy: -1.099 local terms energy: -103.336141 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -28.689 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: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -265.298432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.298432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.679237 (E_RNA) where: Base-Base interactions energy: -170.321 where: short stacking energy: -71.439 Base-Backbone interact. energy: -2.426 local terms energy: -92.932040 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -400.999703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.999703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.003067 (E_RNA) where: Base-Base interactions energy: -266.931 where: short stacking energy: -119.743 Base-Backbone interact. energy: -0.327 local terms energy: -133.745160 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -35.503 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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -394.561475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.561475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.632976 (E_RNA) where: Base-Base interactions energy: -262.763 where: short stacking energy: -123.734 Base-Backbone interact. energy: -1.061 local terms energy: -130.808981 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -35.149 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: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -395.987713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.987713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.369239 (E_RNA) where: Base-Base interactions energy: -261.246 where: short stacking energy: -126.689 Base-Backbone interact. energy: -0.026 local terms energy: -135.096726 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -376.945358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.945358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.001364 (E_RNA) where: Base-Base interactions energy: -249.010 where: short stacking energy: -118.627 Base-Backbone interact. energy: -0.240 local terms energy: -127.751362 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -384.983224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.983224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.372440 (E_RNA) where: Base-Base interactions energy: -257.779 where: short stacking energy: -123.877 Base-Backbone interact. energy: -0.504 local terms energy: -127.089548 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -332.445384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.445384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.541081 (E_RNA) where: Base-Base interactions energy: -222.823 where: short stacking energy: -100.637 Base-Backbone interact. energy: -0.075 local terms energy: -109.643073 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -27.388 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: 25 Temperature: 1.200000 Total energy: -299.076555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.076555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.156414 (E_RNA) where: Base-Base interactions energy: -196.525 where: short stacking energy: -98.261 Base-Backbone interact. energy: -0.338 local terms energy: -102.293267 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -26.897 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: 25 Temperature: 1.250000 Total energy: -283.197888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.197888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.389738 (E_RNA) where: Base-Base interactions energy: -190.199 where: short stacking energy: -95.963 Base-Backbone interact. energy: -0.636 local terms energy: -92.554179 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -269.944268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.944268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.558426 (E_RNA) where: Base-Base interactions energy: -169.519 where: short stacking energy: -96.051 Base-Backbone interact. energy: -0.427 local terms energy: -100.612130 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -257.861971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.861971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.213101 (E_RNA) where: Base-Base interactions energy: -164.047 where: short stacking energy: -87.263 Base-Backbone interact. energy: -2.276 local terms energy: -91.889696 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -17.632 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: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -400.466550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.466550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.486115 (E_RNA) where: Base-Base interactions energy: -270.393 where: short stacking energy: -131.493 Base-Backbone interact. energy: -0.070 local terms energy: -130.023398 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -391.070062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.070062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.154961 (E_RNA) where: Base-Base interactions energy: -268.551 where: short stacking energy: -123.640 Base-Backbone interact. energy: -0.008 local terms energy: -122.596354 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -36.479 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: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -376.910174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.910174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.068713 (E_RNA) where: Base-Base interactions energy: -250.986 where: short stacking energy: -120.944 Base-Backbone interact. energy: 0.369 local terms energy: -126.451806 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -395.428435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.428435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.430813 (E_RNA) where: Base-Base interactions energy: -275.191 where: short stacking energy: -127.216 Base-Backbone interact. energy: -0.344 local terms energy: -119.895960 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -33.390 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: 26 Temperature: 1.100000 Total energy: -362.349533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.349533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.504093 (E_RNA) where: Base-Base interactions energy: -242.929 where: short stacking energy: -115.812 Base-Backbone interact. energy: -0.139 local terms energy: -119.436306 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -35.489 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: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -355.497864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.497864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.563231 (E_RNA) where: Base-Base interactions energy: -242.853 where: short stacking energy: -117.149 Base-Backbone interact. energy: -0.384 local terms energy: -112.326490 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -273.282920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.282920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.324331 (E_RNA) where: Base-Base interactions energy: -178.102 where: short stacking energy: -82.815 Base-Backbone interact. energy: -0.843 local terms energy: -94.378935 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -17.720 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: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -300.629894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.629894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.919540 (E_RNA) where: Base-Base interactions energy: -188.319 where: short stacking energy: -86.750 Base-Backbone interact. energy: -0.964 local terms energy: -111.636969 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -283.202930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.202930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.392230 (E_RNA) where: Base-Base interactions energy: -177.693 where: short stacking energy: -90.454 Base-Backbone interact. energy: -0.119 local terms energy: -105.580951 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -27.573 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: 26 Temperature: 1.350000 Total energy: -263.170530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.170530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.372063 (E_RNA) where: Base-Base interactions energy: -168.550 where: short stacking energy: -83.193 Base-Backbone interact. energy: -0.010 local terms energy: -94.811984 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -413.681411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.681411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.719523 (E_RNA) where: Base-Base interactions energy: -278.199 where: short stacking energy: -130.142 Base-Backbone interact. energy: -0.289 local terms energy: -135.232171 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -41.497 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: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -388.182314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.182314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.195840 (E_RNA) where: Base-Base interactions energy: -267.423 where: short stacking energy: -121.282 Base-Backbone interact. energy: -0.676 local terms energy: -120.096908 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -36.119 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: 27 Temperature: 1.000000 Total energy: -386.091134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.091134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.217082 (E_RNA) where: Base-Base interactions energy: -254.211 where: short stacking energy: -116.599 Base-Backbone interact. energy: -0.513 local terms energy: -131.493388 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -33.684 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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -365.242233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.242233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.263516 (E_RNA) where: Base-Base interactions energy: -247.292 where: short stacking energy: -123.769 Base-Backbone interact. energy: -0.004 local terms energy: -117.966585 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -30.251 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: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -375.063774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.063774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.089032 (E_RNA) where: Base-Base interactions energy: -250.603 where: short stacking energy: -120.988 Base-Backbone interact. energy: 0.720 local terms energy: -125.205686 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -39.696 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: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -321.351761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.351761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.396442 (E_RNA) where: Base-Base interactions energy: -211.156 where: short stacking energy: -101.771 Base-Backbone interact. energy: 1.194 local terms energy: -111.434079 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -28.429 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: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -342.439763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.439763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.587513 (E_RNA) where: Base-Base interactions energy: -238.957 where: short stacking energy: -98.521 Base-Backbone interact. energy: -0.491 local terms energy: -103.139256 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -29.463 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: 27 Temperature: 1.250000 Total energy: -290.264168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.264168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.268757 (E_RNA) where: Base-Base interactions energy: -191.591 where: short stacking energy: -90.094 Base-Backbone interact. energy: -0.465 local terms energy: -98.212362 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -297.429020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.429020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.546708 (E_RNA) where: Base-Base interactions energy: -196.727 where: short stacking energy: -91.333 Base-Backbone interact. energy: -0.822 local terms energy: -99.997148 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -271.094236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.094236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.210102 (E_RNA) where: Base-Base interactions energy: -169.775 where: short stacking energy: -85.231 Base-Backbone interact. energy: -0.123 local terms energy: -101.312512 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -20.525 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -411.959338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.959338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.117765 (E_RNA) where: Base-Base interactions energy: -268.801 where: short stacking energy: -130.741 Base-Backbone interact. energy: -1.680 local terms energy: -141.637266 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -36.955 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: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -402.661056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.661056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.739098 (E_RNA) where: Base-Base interactions energy: -268.148 where: short stacking energy: -129.434 Base-Backbone interact. energy: -0.280 local terms energy: -134.310888 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -38.361 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: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -397.461849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.461849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.484042 (E_RNA) where: Base-Base interactions energy: -269.006 where: short stacking energy: -121.325 Base-Backbone interact. energy: -0.412 local terms energy: -128.066558 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -34.320 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: 28 Temperature: 1.050000 Total energy: -355.231745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.231745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.373373 (E_RNA) where: Base-Base interactions energy: -243.526 where: short stacking energy: -123.683 Base-Backbone interact. energy: -0.276 local terms energy: -111.571541 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -343.486260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.486260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.867568 (E_RNA) where: Base-Base interactions energy: -230.771 where: short stacking energy: -110.668 Base-Backbone interact. energy: -0.541 local terms energy: -112.554941 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -363.755925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.755925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.960555 (E_RNA) where: Base-Base interactions energy: -245.591 where: short stacking energy: -113.058 Base-Backbone interact. energy: 0.355 local terms energy: -118.724169 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -334.687214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.687214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.839406 (E_RNA) where: Base-Base interactions energy: -228.039 where: short stacking energy: -101.092 Base-Backbone interact. energy: -0.090 local terms energy: -106.710250 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -309.866539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.866539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.995942 (E_RNA) where: Base-Base interactions energy: -209.617 where: short stacking energy: -98.139 Base-Backbone interact. energy: -0.196 local terms energy: -100.182548 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -258.742729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.742729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.980826 (E_RNA) where: Base-Base interactions energy: -168.749 where: short stacking energy: -80.487 Base-Backbone interact. energy: -0.226 local terms energy: -90.006422 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -15.271 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: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -286.574606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.574606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.584821 (E_RNA) where: Base-Base interactions energy: -197.662 where: short stacking energy: -84.418 Base-Backbone interact. energy: 1.684 local terms energy: -90.606729 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -17.949 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: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -412.970295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.970295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.022956 (E_RNA) where: Base-Base interactions energy: -273.332 where: short stacking energy: -130.327 Base-Backbone interact. energy: -0.171 local terms energy: -139.519466 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -39.081 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: 29 Temperature: 0.950000 Total energy: -396.668705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.668705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.684351 (E_RNA) where: Base-Base interactions energy: -272.454 where: short stacking energy: -124.855 Base-Backbone interact. energy: -0.046 local terms energy: -124.184858 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -34.587 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: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -391.619961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.619961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.676743 (E_RNA) where: Base-Base interactions energy: -272.210 where: short stacking energy: -122.875 Base-Backbone interact. energy: -0.994 local terms energy: -118.472043 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -35.139 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: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -374.015350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.015350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.062679 (E_RNA) where: Base-Base interactions energy: -260.043 where: short stacking energy: -127.559 Base-Backbone interact. energy: -0.239 local terms energy: -113.780861 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -36.055 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: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -349.910220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.910220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.910220 (E_RNA) where: Base-Base interactions energy: -242.586 where: short stacking energy: -110.679 Base-Backbone interact. energy: -0.597 local terms energy: -106.727871 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.000 (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: 29 Temperature: 1.150000 Total energy: -351.297488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.297488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.512688 (E_RNA) where: Base-Base interactions energy: -241.100 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.935 local terms energy: -109.477438 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -29.762 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: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -344.498064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.498064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.752150 (E_RNA) where: Base-Base interactions energy: -229.572 where: short stacking energy: -110.993 Base-Backbone interact. energy: -0.042 local terms energy: -115.137933 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -282.560290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.560290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.726924 (E_RNA) where: Base-Base interactions energy: -175.636 where: short stacking energy: -79.735 Base-Backbone interact. energy: -0.313 local terms energy: -106.778325 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -22.809 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: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -273.321441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.321441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.592928 (E_RNA) where: Base-Base interactions energy: -176.140 where: short stacking energy: -81.644 Base-Backbone interact. energy: 1.581 local terms energy: -99.033510 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -274.012697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.012697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.116370 (E_RNA) where: Base-Base interactions energy: -187.786 where: short stacking energy: -82.675 Base-Backbone interact. energy: 0.171 local terms energy: -86.501296 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -20.412 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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -413.538486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.538486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.730179 (E_RNA) where: Base-Base interactions energy: -274.140 where: short stacking energy: -127.156 Base-Backbone interact. energy: -0.952 local terms energy: -138.637366 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -39.329 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: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -402.424700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.424700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.424700 (E_RNA) where: Base-Base interactions energy: -271.586 where: short stacking energy: -135.836 Base-Backbone interact. energy: -0.568 local terms energy: -130.270603 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: -0.000 (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: 30 Temperature: 1.000000 Total energy: -394.771444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.771444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.784500 (E_RNA) where: Base-Base interactions energy: -268.793 where: short stacking energy: -129.200 Base-Backbone interact. energy: 3.141 local terms energy: -129.132894 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -38.628 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: 30 Temperature: 1.050000 Total energy: -388.325340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.325340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.396019 (E_RNA) where: Base-Base interactions energy: -259.230 where: short stacking energy: -124.797 Base-Backbone interact. energy: -0.367 local terms energy: -128.799327 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -39.802 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: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -331.295645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.295645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.424945 (E_RNA) where: Base-Base interactions energy: -223.659 where: short stacking energy: -107.342 Base-Backbone interact. energy: -0.134 local terms energy: -107.631586 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -338.292452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.292452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.322581 (E_RNA) where: Base-Base interactions energy: -222.025 where: short stacking energy: -106.406 Base-Backbone interact. energy: -0.168 local terms energy: -116.129540 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -29.652 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: 30 Temperature: 1.200000 Total energy: -334.617064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.617064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.650426 (E_RNA) where: Base-Base interactions energy: -226.866 where: short stacking energy: -110.585 Base-Backbone interact. energy: -0.281 local terms energy: -107.503932 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -31.074 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: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -292.863966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.863966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.943314 (E_RNA) where: Base-Base interactions energy: -199.290 where: short stacking energy: -93.325 Base-Backbone interact. energy: -0.232 local terms energy: -93.421697 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -18.972 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: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -284.569889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.569889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.028443 (E_RNA) where: Base-Base interactions energy: -185.353 where: short stacking energy: -100.360 Base-Backbone interact. energy: 0.503 local terms energy: -100.177727 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -28.242 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -279.579718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.579718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.673712 (E_RNA) where: Base-Base interactions energy: -196.057 where: short stacking energy: -90.014 Base-Backbone interact. energy: -1.031 local terms energy: -82.586395 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -405.513044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.513044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.627312 (E_RNA) where: Base-Base interactions energy: -270.683 where: short stacking energy: -130.485 Base-Backbone interact. energy: -0.936 local terms energy: -134.007890 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -402.163636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.163636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.230204 (E_RNA) where: Base-Base interactions energy: -269.451 where: short stacking energy: -130.164 Base-Backbone interact. energy: -0.736 local terms energy: -132.043687 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -36.033 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: 31 Temperature: 1.000000 Total energy: -388.902812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.902812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.095817 (E_RNA) where: Base-Base interactions energy: -265.095 where: short stacking energy: -131.394 Base-Backbone interact. energy: -1.064 local terms energy: -122.936779 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -34.513 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: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -373.577886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.577886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.783908 (E_RNA) where: Base-Base interactions energy: -246.402 where: short stacking energy: -129.938 Base-Backbone interact. energy: -0.280 local terms energy: -127.101764 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -38.530 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: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -354.847302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.847302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.863421 (E_RNA) where: Base-Base interactions energy: -230.032 where: short stacking energy: -114.988 Base-Backbone interact. energy: -0.572 local terms energy: -124.259127 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -29.472 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: 31 Temperature: 1.150000 Total energy: -350.313990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.313990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.662412 (E_RNA) where: Base-Base interactions energy: -240.211 where: short stacking energy: -106.287 Base-Backbone interact. energy: -0.128 local terms energy: -110.323003 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -330.004046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.004046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.049775 (E_RNA) where: Base-Base interactions energy: -222.350 where: short stacking energy: -100.177 Base-Backbone interact. energy: -0.160 local terms energy: -107.540025 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -27.691 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: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -279.828884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.828884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.032203 (E_RNA) where: Base-Base interactions energy: -180.048 where: short stacking energy: -93.072 Base-Backbone interact. energy: -1.350 local terms energy: -98.633972 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -28.180 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -268.620028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.620028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.729711 (E_RNA) where: Base-Base interactions energy: -178.760 where: short stacking energy: -93.647 Base-Backbone interact. energy: 0.549 local terms energy: -90.518680 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -15.162 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: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -272.667780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.667780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.029000 (E_RNA) where: Base-Base interactions energy: -170.899 where: short stacking energy: -82.468 Base-Backbone interact. energy: 1.759 local terms energy: -103.889040 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -18.475 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: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -410.841878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.841878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.958170 (E_RNA) where: Base-Base interactions energy: -275.175 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.005 local terms energy: -135.778198 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -39.268 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: 32 Temperature: 0.950000 Total energy: -391.514318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.514318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.686034 (E_RNA) where: Base-Base interactions energy: -256.279 where: short stacking energy: -120.302 Base-Backbone interact. energy: -1.316 local terms energy: -134.091718 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -39.745 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: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -390.258336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.258336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.393949 (E_RNA) where: Base-Base interactions energy: -265.206 where: short stacking energy: -125.396 Base-Backbone interact. energy: -0.144 local terms energy: -125.044172 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -361.989482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.989482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.003480 (E_RNA) where: Base-Base interactions energy: -241.636 where: short stacking energy: -116.045 Base-Backbone interact. energy: -0.496 local terms energy: -119.871196 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -29.428 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: 32 Temperature: 1.100000 Total energy: -354.514942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.514942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.861466 (E_RNA) where: Base-Base interactions energy: -236.348 where: short stacking energy: -122.708 Base-Backbone interact. energy: 1.564 local terms energy: -120.077583 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -32.025 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: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -360.395446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.395446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.633313 (E_RNA) where: Base-Base interactions energy: -242.836 where: short stacking energy: -122.122 Base-Backbone interact. energy: 0.417 local terms energy: -118.214181 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -35.223 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: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -302.604855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.604855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.802746 (E_RNA) where: Base-Base interactions energy: -200.941 where: short stacking energy: -99.385 Base-Backbone interact. energy: -1.666 local terms energy: -100.195035 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -303.504716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.504716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.504716 (E_RNA) where: Base-Base interactions energy: -201.193 where: short stacking energy: -98.664 Base-Backbone interact. energy: -0.141 local terms energy: -102.170684 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 0.000 (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: 32 Temperature: 1.300000 Total energy: -273.571494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.571494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.748527 (E_RNA) where: Base-Base interactions energy: -184.721 where: short stacking energy: -90.257 Base-Backbone interact. energy: -0.089 local terms energy: -88.938348 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -21.218 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: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -264.600811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.600811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.178409 (E_RNA) where: Base-Base interactions energy: -165.677 where: short stacking energy: -76.578 Base-Backbone interact. energy: -0.302 local terms energy: -99.199207 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -403.639823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.639823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.746958 (E_RNA) where: Base-Base interactions energy: -262.062 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.002 local terms energy: -141.682954 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -39.093 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: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -400.669593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.669593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.751120 (E_RNA) where: Base-Base interactions energy: -270.661 where: short stacking energy: -132.361 Base-Backbone interact. energy: 0.067 local terms energy: -130.157580 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -38.592 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: 33 Temperature: 1.000000 Total energy: -404.157390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.157390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.277417 (E_RNA) where: Base-Base interactions energy: -272.425 where: short stacking energy: -120.298 Base-Backbone interact. energy: -0.009 local terms energy: -131.843458 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -346.906716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.906716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.911649 (E_RNA) where: Base-Base interactions energy: -229.211 where: short stacking energy: -109.628 Base-Backbone interact. energy: -0.273 local terms energy: -117.427556 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -343.833834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.833834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.833834 (E_RNA) where: Base-Base interactions energy: -239.397 where: short stacking energy: -116.941 Base-Backbone interact. energy: -0.874 local terms energy: -103.561923 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -30.540 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: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -369.422589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.422589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.474862 (E_RNA) where: Base-Base interactions energy: -250.614 where: short stacking energy: -115.104 Base-Backbone interact. energy: -0.357 local terms energy: -118.504085 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -35.105 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: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -293.118297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.118297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.598253 (E_RNA) where: Base-Base interactions energy: -179.873 where: short stacking energy: -87.655 Base-Backbone interact. energy: 1.800 local terms energy: -115.525625 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -337.211489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.211489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.234568 (E_RNA) where: Base-Base interactions energy: -231.973 where: short stacking energy: -117.530 Base-Backbone interact. energy: -0.630 local terms energy: -104.630908 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -29.504 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: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -282.545432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.545432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.760155 (E_RNA) where: Base-Base interactions energy: -191.653 where: short stacking energy: -91.554 Base-Backbone interact. energy: -0.171 local terms energy: -90.935493 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -275.586990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.586990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.748729 (E_RNA) where: Base-Base interactions energy: -176.391 where: short stacking energy: -82.105 Base-Backbone interact. energy: -0.122 local terms energy: -99.236022 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -20.465 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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -410.255632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.255632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.347035 (E_RNA) where: Base-Base interactions energy: -277.139 where: short stacking energy: -137.740 Base-Backbone interact. energy: -0.325 local terms energy: -132.883247 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -41.532 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: 34 Temperature: 0.950000 Total energy: -401.342583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.342583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.377412 (E_RNA) where: Base-Base interactions energy: -269.968 where: short stacking energy: -133.216 Base-Backbone interact. energy: -0.424 local terms energy: -130.985454 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -35.309 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: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -381.807667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.807667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.851379 (E_RNA) where: Base-Base interactions energy: -258.132 where: short stacking energy: -129.151 Base-Backbone interact. energy: -0.007 local terms energy: -123.712855 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -36.242 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: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -382.840454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.840454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.853412 (E_RNA) where: Base-Base interactions energy: -262.273 where: short stacking energy: -112.141 Base-Backbone interact. energy: -1.419 local terms energy: -119.161070 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -368.643070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.643070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.645890 (E_RNA) where: Base-Base interactions energy: -254.036 where: short stacking energy: -117.035 Base-Backbone interact. energy: -0.002 local terms energy: -114.607734 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -35.071 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: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -340.063646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.063646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.077686 (E_RNA) where: Base-Base interactions energy: -234.736 where: short stacking energy: -98.109 Base-Backbone interact. energy: -1.063 local terms energy: -104.279054 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -25.821 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: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -339.037907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.037907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.078414 (E_RNA) where: Base-Base interactions energy: -222.568 where: short stacking energy: -108.594 Base-Backbone interact. energy: -0.589 local terms energy: -115.921486 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -33.603 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: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -281.770817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.770817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.803990 (E_RNA) where: Base-Base interactions energy: -176.295 where: short stacking energy: -87.344 Base-Backbone interact. energy: -0.113 local terms energy: -105.395508 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -28.218 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: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -312.768268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.768268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.836199 (E_RNA) where: Base-Base interactions energy: -216.210 where: short stacking energy: -106.686 Base-Backbone interact. energy: -0.589 local terms energy: -96.036830 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -29.660 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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -285.780274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.780274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.996407 (E_RNA) where: Base-Base interactions energy: -179.985 where: short stacking energy: -91.420 Base-Backbone interact. energy: 1.445 local terms energy: -107.456767 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -24.381 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: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -415.782881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.782881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.840448 (E_RNA) where: Base-Base interactions energy: -288.832 where: short stacking energy: -136.378 Base-Backbone interact. energy: -0.574 local terms energy: -126.434447 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -36.783 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: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -394.931818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.931818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.970428 (E_RNA) where: Base-Base interactions energy: -275.288 where: short stacking energy: -137.912 Base-Backbone interact. energy: 0.591 local terms energy: -120.274100 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -37.692 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: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -378.982629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.982629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.085047 (E_RNA) where: Base-Base interactions energy: -256.349 where: short stacking energy: -114.200 Base-Backbone interact. energy: -1.319 local terms energy: -121.417894 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -361.679714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.679714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.679714 (E_RNA) where: Base-Base interactions energy: -237.374 where: short stacking energy: -107.720 Base-Backbone interact. energy: -0.451 local terms energy: -123.854167 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 0.000 (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: 35 Temperature: 1.100000 Total energy: -357.063334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.063334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.136611 (E_RNA) where: Base-Base interactions energy: -245.164 where: short stacking energy: -118.539 Base-Backbone interact. energy: -0.072 local terms energy: -111.900219 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -33.544 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: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -364.893314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.893314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.967800 (E_RNA) where: Base-Base interactions energy: -245.735 where: short stacking energy: -125.056 Base-Backbone interact. energy: -0.489 local terms energy: -118.743767 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -37.102 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: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -316.593480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.593480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.699347 (E_RNA) where: Base-Base interactions energy: -202.359 where: short stacking energy: -96.886 Base-Backbone interact. energy: -0.585 local terms energy: -113.754808 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -24.712 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: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -320.168086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.168086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.241170 (E_RNA) where: Base-Base interactions energy: -218.148 where: short stacking energy: -94.910 Base-Backbone interact. energy: -0.041 local terms energy: -102.052172 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -24.506 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: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -277.606198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.606198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.621042 (E_RNA) where: Base-Base interactions energy: -183.954 where: short stacking energy: -91.876 Base-Backbone interact. energy: -0.654 local terms energy: -93.013236 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -22.206 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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -265.845565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.845565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.898578 (E_RNA) where: Base-Base interactions energy: -175.081 where: short stacking energy: -81.984 Base-Backbone interact. energy: -0.152 local terms energy: -90.665338 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -19.380 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: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -398.189513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.189513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.189513 (E_RNA) where: Base-Base interactions energy: -269.221 where: short stacking energy: -133.078 Base-Backbone interact. energy: 0.361 local terms energy: -129.329722 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.000 (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: 36 Temperature: 0.950000 Total energy: -403.486303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.486303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.489778 (E_RNA) where: Base-Base interactions energy: -271.900 where: short stacking energy: -119.966 Base-Backbone interact. energy: -0.992 local terms energy: -130.598562 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -35.182 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: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -396.942621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.942621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.942621 (E_RNA) where: Base-Base interactions energy: -260.319 where: short stacking energy: -130.885 Base-Backbone interact. energy: -0.179 local terms energy: -136.444219 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: -0.000 (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: 36 Temperature: 1.050000 Total energy: -378.029615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.029615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.077998 (E_RNA) where: Base-Base interactions energy: -259.438 where: short stacking energy: -132.095 Base-Backbone interact. energy: -0.165 local terms energy: -118.475206 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -359.584088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.584088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.673139 (E_RNA) where: Base-Base interactions energy: -242.747 where: short stacking energy: -118.561 Base-Backbone interact. energy: -0.345 local terms energy: -116.581860 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -337.260472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.260472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.431745 (E_RNA) where: Base-Base interactions energy: -219.238 where: short stacking energy: -118.042 Base-Backbone interact. energy: -0.211 local terms energy: -117.982421 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -32.107 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: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -321.401400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.401400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.537587 (E_RNA) where: Base-Base interactions energy: -220.227 where: short stacking energy: -95.506 Base-Backbone interact. energy: -0.513 local terms energy: -100.798274 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -23.515 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -315.582933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.582933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.611414 (E_RNA) where: Base-Base interactions energy: -221.418 where: short stacking energy: -98.187 Base-Backbone interact. energy: -0.094 local terms energy: -94.099434 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -24.244 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: 36 Temperature: 1.300000 Total energy: -284.927507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.927507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.947959 (E_RNA) where: Base-Base interactions energy: -187.410 where: short stacking energy: -92.621 Base-Backbone interact. energy: 1.461 local terms energy: -98.999039 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -23.751 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: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -254.101977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.101977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.588961 (E_RNA) where: Base-Base interactions energy: -171.913 where: short stacking energy: -77.899 Base-Backbone interact. energy: -0.265 local terms energy: -82.410931 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -15.630 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: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -400.455862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.455862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.480952 (E_RNA) where: Base-Base interactions energy: -276.006 where: short stacking energy: -135.769 Base-Backbone interact. energy: -0.395 local terms energy: -124.079915 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -39.667 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: 37 Temperature: 0.950000 Total energy: -400.948297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.948297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.036893 (E_RNA) where: Base-Base interactions energy: -274.957 where: short stacking energy: -121.410 Base-Backbone interact. energy: -1.407 local terms energy: -124.673177 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -36.662 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: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -389.336933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.336933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.583559 (E_RNA) where: Base-Base interactions energy: -260.152 where: short stacking energy: -120.621 Base-Backbone interact. energy: -0.576 local terms energy: -128.855893 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -380.304487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.304487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.355122 (E_RNA) where: Base-Base interactions energy: -254.524 where: short stacking energy: -115.051 Base-Backbone interact. energy: -0.114 local terms energy: -125.717122 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -36.764 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: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -363.904668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.904668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.980709 (E_RNA) where: Base-Base interactions energy: -239.485 where: short stacking energy: -122.225 Base-Backbone interact. energy: -0.237 local terms energy: -124.259181 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -329.806235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.806235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.826989 (E_RNA) where: Base-Base interactions energy: -215.939 where: short stacking energy: -99.252 Base-Backbone interact. energy: 0.174 local terms energy: -114.061766 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -28.946 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: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -330.812707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.812707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.069658 (E_RNA) where: Base-Base interactions energy: -220.980 where: short stacking energy: -106.988 Base-Backbone interact. energy: -1.429 local terms energy: -108.660779 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -29.637 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: 37 Temperature: 1.250000 Total energy: -307.658036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.658036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.714729 (E_RNA) where: Base-Base interactions energy: -209.889 where: short stacking energy: -95.725 Base-Backbone interact. energy: -0.166 local terms energy: -97.659366 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -22.354 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: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -280.526567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.526567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.860873 (E_RNA) where: Base-Base interactions energy: -175.117 where: short stacking energy: -87.102 Base-Backbone interact. energy: -0.198 local terms energy: -105.545943 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -308.870748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.870748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.064112 (E_RNA) where: Base-Base interactions energy: -205.937 where: short stacking energy: -106.149 Base-Backbone interact. energy: -0.259 local terms energy: -102.868616 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -31.101 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: 38 Temperature: 0.900000 Total energy: -413.689409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.689409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.783717 (E_RNA) where: Base-Base interactions energy: -280.149 where: short stacking energy: -130.950 Base-Backbone interact. energy: -0.001 local terms energy: -133.633163 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -39.049 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: 38 Temperature: 0.950000 Total energy: -392.010082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.010082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.028853 (E_RNA) where: Base-Base interactions energy: -259.575 where: short stacking energy: -125.777 Base-Backbone interact. energy: -0.010 local terms energy: -132.444012 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -35.654 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: 38 Temperature: 1.000000 Total energy: -387.155079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.155079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.186172 (E_RNA) where: Base-Base interactions energy: -266.864 where: short stacking energy: -126.242 Base-Backbone interact. energy: -0.059 local terms energy: -120.263488 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -37.054 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: 38 Temperature: 1.050000 Total energy: -370.010648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.010648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.045870 (E_RNA) where: Base-Base interactions energy: -255.191 where: short stacking energy: -123.889 Base-Backbone interact. energy: -0.695 local terms energy: -114.159373 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -33.600 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -356.165353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.165353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.252906 (E_RNA) where: Base-Base interactions energy: -235.037 where: short stacking energy: -108.354 Base-Backbone interact. energy: -0.486 local terms energy: -120.730010 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -329.627205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.627205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.874784 (E_RNA) where: Base-Base interactions energy: -229.311 where: short stacking energy: -109.695 Base-Backbone interact. energy: 1.320 local terms energy: -101.883460 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -294.975547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.975547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.047767 (E_RNA) where: Base-Base interactions energy: -192.459 where: short stacking energy: -88.437 Base-Backbone interact. energy: -1.051 local terms energy: -101.538257 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -332.203520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.203520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.216345 (E_RNA) where: Base-Base interactions energy: -220.209 where: short stacking energy: -106.280 Base-Backbone interact. energy: -0.028 local terms energy: -111.979112 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -27.796 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: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -270.172616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.172616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.317484 (E_RNA) where: Base-Base interactions energy: -184.971 where: short stacking energy: -87.738 Base-Backbone interact. energy: -1.445 local terms energy: -83.901124 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -18.685 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: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -281.757279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.757279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.921790 (E_RNA) where: Base-Base interactions energy: -187.695 where: short stacking energy: -90.576 Base-Backbone interact. energy: -0.769 local terms energy: -93.457673 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -19.849 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: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -407.390735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.390735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.575049 (E_RNA) where: Base-Base interactions energy: -270.659 where: short stacking energy: -124.254 Base-Backbone interact. energy: -0.949 local terms energy: -135.967178 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -399.615999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.615999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.667028 (E_RNA) where: Base-Base interactions energy: -261.670 where: short stacking energy: -129.729 Base-Backbone interact. energy: -1.317 local terms energy: -136.679817 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -40.079 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: 39 Temperature: 1.000000 Total energy: -369.795744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.795744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.795744 (E_RNA) where: Base-Base interactions energy: -248.126 where: short stacking energy: -109.929 Base-Backbone interact. energy: -0.021 local terms energy: -121.648969 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -29.708 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: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -380.082737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.082737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.397844 (E_RNA) where: Base-Base interactions energy: -254.920 where: short stacking energy: -129.988 Base-Backbone interact. energy: -0.002 local terms energy: -125.476083 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -36.992 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: 39 Temperature: 1.100000 Total energy: -379.516913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.516913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.878151 (E_RNA) where: Base-Base interactions energy: -253.566 where: short stacking energy: -109.273 Base-Backbone interact. energy: -0.006 local terms energy: -126.306392 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -34.485 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: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -349.576784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.576784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.706516 (E_RNA) where: Base-Base interactions energy: -236.811 where: short stacking energy: -117.166 Base-Backbone interact. energy: -0.184 local terms energy: -112.711101 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -30.407 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: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -289.191905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.191905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.376916 (E_RNA) where: Base-Base interactions energy: -193.978 where: short stacking energy: -90.201 Base-Backbone interact. energy: -0.385 local terms energy: -95.014167 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -304.966547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.966547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.114727 (E_RNA) where: Base-Base interactions energy: -208.707 where: short stacking energy: -100.278 Base-Backbone interact. energy: 0.831 local terms energy: -97.238409 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -24.703 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: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -297.283471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.283471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.313635 (E_RNA) where: Base-Base interactions energy: -205.235 where: short stacking energy: -87.046 Base-Backbone interact. energy: -0.233 local terms energy: -91.845632 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -22.666 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: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -284.903747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.903747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.264555 (E_RNA) where: Base-Base interactions energy: -189.596 where: short stacking energy: -92.648 Base-Backbone interact. energy: 1.788 local terms energy: -97.457262 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -16.330 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: 40 Temperature: 0.900000 Total energy: -406.112377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.112377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.129647 (E_RNA) where: Base-Base interactions energy: -277.617 where: short stacking energy: -119.027 Base-Backbone interact. energy: -0.582 local terms energy: -127.930361 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -33.697 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: 40 Temperature: 0.950000 Total energy: -401.279980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.279980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.338985 (E_RNA) where: Base-Base interactions energy: -278.689 where: short stacking energy: -137.991 Base-Backbone interact. energy: -0.126 local terms energy: -122.523541 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -37.692 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: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -367.657377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.657377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.745724 (E_RNA) where: Base-Base interactions energy: -239.715 where: short stacking energy: -117.128 Base-Backbone interact. energy: -0.692 local terms energy: -127.339625 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -33.608 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: 40 Temperature: 1.050000 Total energy: -336.075777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.075777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.217809 (E_RNA) where: Base-Base interactions energy: -217.967 where: short stacking energy: -92.439 Base-Backbone interact. energy: -0.980 local terms energy: -117.270148 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -362.056844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.056844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.192626 (E_RNA) where: Base-Base interactions energy: -234.171 where: short stacking energy: -107.288 Base-Backbone interact. energy: -0.325 local terms energy: -127.697322 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -33.447 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: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -360.582659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.582659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.743403 (E_RNA) where: Base-Base interactions energy: -239.489 where: short stacking energy: -114.799 Base-Backbone interact. energy: -0.470 local terms energy: -120.784522 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -36.981 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: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -330.557188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.557188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.671415 (E_RNA) where: Base-Base interactions energy: -221.228 where: short stacking energy: -105.428 Base-Backbone interact. energy: -1.323 local terms energy: -108.119625 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -309.783317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.783317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.836384 (E_RNA) where: Base-Base interactions energy: -197.238 where: short stacking energy: -91.960 Base-Backbone interact. energy: -0.703 local terms energy: -111.895364 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -31.378 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: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -303.897968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.897968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.074429 (E_RNA) where: Base-Base interactions energy: -196.477 where: short stacking energy: -89.842 Base-Backbone interact. energy: -0.630 local terms energy: -106.967863 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -23.182 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: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -269.459562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.459562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.527968 (E_RNA) where: Base-Base interactions energy: -182.498 where: short stacking energy: -84.427 Base-Backbone interact. energy: -1.377 local terms energy: -85.653543 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -19.922 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: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -404.394746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.394746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.437567 (E_RNA) where: Base-Base interactions energy: -272.897 where: short stacking energy: -126.298 Base-Backbone interact. energy: -0.672 local terms energy: -130.869340 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -37.039 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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -383.780651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.780651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.876377 (E_RNA) where: Base-Base interactions energy: -250.429 where: short stacking energy: -114.856 Base-Backbone interact. energy: -0.247 local terms energy: -133.200975 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -384.495490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.495490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.595357 (E_RNA) where: Base-Base interactions energy: -255.256 where: short stacking energy: -125.268 Base-Backbone interact. energy: -0.088 local terms energy: -129.251233 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -37.961 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -340.317071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.317071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.667603 (E_RNA) where: Base-Base interactions energy: -228.588 where: short stacking energy: -92.720 Base-Backbone interact. energy: -0.846 local terms energy: -111.233904 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -336.002737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.002737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.026319 (E_RNA) where: Base-Base interactions energy: -218.212 where: short stacking energy: -106.797 Base-Backbone interact. energy: -0.255 local terms energy: -117.559383 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -27.860 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: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -344.071716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.071716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.262503 (E_RNA) where: Base-Base interactions energy: -229.212 where: short stacking energy: -110.453 Base-Backbone interact. energy: -0.219 local terms energy: -114.831761 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -28.228 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: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -337.396291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.396291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.739444 (E_RNA) where: Base-Base interactions energy: -230.692 where: short stacking energy: -105.206 Base-Backbone interact. energy: -0.077 local terms energy: -106.970840 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -298.263722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.263722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.421585 (E_RNA) where: Base-Base interactions energy: -197.930 where: short stacking energy: -96.380 Base-Backbone interact. energy: -0.425 local terms energy: -100.066344 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -22.255 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: 41 Temperature: 1.300000 Total energy: -293.803041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.803041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.391936 (E_RNA) where: Base-Base interactions energy: -189.985 where: short stacking energy: -85.907 Base-Backbone interact. energy: -1.565 local terms energy: -102.841251 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -274.439984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.439984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.488588 (E_RNA) where: Base-Base interactions energy: -174.957 where: short stacking energy: -79.173 Base-Backbone interact. energy: -0.157 local terms energy: -99.374212 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -20.488 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: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -404.413660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.413660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.542315 (E_RNA) where: Base-Base interactions energy: -272.817 where: short stacking energy: -122.757 Base-Backbone interact. energy: -1.620 local terms energy: -130.105306 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -404.858817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.858817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.927488 (E_RNA) where: Base-Base interactions energy: -274.020 where: short stacking energy: -129.636 Base-Backbone interact. energy: -1.371 local terms energy: -129.536708 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -37.620 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -380.102437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.102437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.154826 (E_RNA) where: Base-Base interactions energy: -258.278 where: short stacking energy: -121.147 Base-Backbone interact. energy: -0.920 local terms energy: -120.956838 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -35.945 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: 42 Temperature: 1.050000 Total energy: -331.772338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.772338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.019508 (E_RNA) where: Base-Base interactions energy: -218.106 where: short stacking energy: -112.389 Base-Backbone interact. energy: -0.022 local terms energy: -113.891121 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -28.612 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -334.808104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.808104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.890794 (E_RNA) where: Base-Base interactions energy: -221.946 where: short stacking energy: -113.804 Base-Backbone interact. energy: -0.376 local terms energy: -112.568005 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -30.929 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: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -363.841293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.841293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.860250 (E_RNA) where: Base-Base interactions energy: -243.336 where: short stacking energy: -109.106 Base-Backbone interact. energy: -0.775 local terms energy: -119.748989 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -32.384 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: 42 Temperature: 1.200000 Total energy: -299.565462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.565462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.702139 (E_RNA) where: Base-Base interactions energy: -192.658 where: short stacking energy: -94.357 Base-Backbone interact. energy: -1.107 local terms energy: -105.937336 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -305.284255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.284255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.348623 (E_RNA) where: Base-Base interactions energy: -190.745 where: short stacking energy: -89.982 Base-Backbone interact. energy: -0.356 local terms energy: -114.247228 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -21.316 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: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -305.787140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.787140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.939759 (E_RNA) where: Base-Base interactions energy: -206.596 where: short stacking energy: -92.009 Base-Backbone interact. energy: 1.710 local terms energy: -101.054185 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -254.017455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.017455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.484840 (E_RNA) where: Base-Base interactions energy: -169.691 where: short stacking energy: -78.719 Base-Backbone interact. energy: -0.237 local terms energy: -84.557714 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -12.899 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: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -408.335561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.335561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.359051 (E_RNA) where: Base-Base interactions energy: -279.669 where: short stacking energy: -126.120 Base-Backbone interact. energy: -0.185 local terms energy: -128.505428 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -36.790 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: 43 Temperature: 0.950000 Total energy: -408.899163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.899163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.910668 (E_RNA) where: Base-Base interactions energy: -271.832 where: short stacking energy: -131.341 Base-Backbone interact. energy: -0.083 local terms energy: -136.995606 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -40.131 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: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -394.200011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.200011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.204187 (E_RNA) where: Base-Base interactions energy: -264.969 where: short stacking energy: -120.470 Base-Backbone interact. energy: -0.307 local terms energy: -128.928697 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -35.720 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -338.297564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.297564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.353129 (E_RNA) where: Base-Base interactions energy: -224.445 where: short stacking energy: -102.295 Base-Backbone interact. energy: -0.542 local terms energy: -113.366663 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -349.911685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.911685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.911685 (E_RNA) where: Base-Base interactions energy: -235.417 where: short stacking energy: -109.439 Base-Backbone interact. energy: -0.784 local terms energy: -113.710772 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -30.358 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -305.986821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.986821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.148371 (E_RNA) where: Base-Base interactions energy: -197.546 where: short stacking energy: -102.888 Base-Backbone interact. energy: -0.763 local terms energy: -107.839590 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -22.547 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: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -331.219078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.219078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.288090 (E_RNA) where: Base-Base interactions energy: -209.956 where: short stacking energy: -101.738 Base-Backbone interact. energy: -0.539 local terms energy: -120.793596 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -27.761 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: 43 Temperature: 1.250000 Total energy: -283.086209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.086209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.205200 (E_RNA) where: Base-Base interactions energy: -183.033 where: short stacking energy: -82.128 Base-Backbone interact. energy: -1.194 local terms energy: -98.977521 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -256.624717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.624717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.874834 (E_RNA) where: Base-Base interactions energy: -162.893 where: short stacking energy: -78.792 Base-Backbone interact. energy: -0.765 local terms energy: -93.217141 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -238.510847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.510847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.769258 (E_RNA) where: Base-Base interactions energy: -156.687 where: short stacking energy: -77.668 Base-Backbone interact. energy: -0.262 local terms energy: -81.820447 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -13.602 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: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -411.416288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.416288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.653017 (E_RNA) where: Base-Base interactions energy: -269.518 where: short stacking energy: -131.811 Base-Backbone interact. energy: -0.059 local terms energy: -142.075689 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -393.703138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.703138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.743862 (E_RNA) where: Base-Base interactions energy: -269.770 where: short stacking energy: -121.612 Base-Backbone interact. energy: -0.050 local terms energy: -123.924083 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -34.922 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: 44 Temperature: 1.000000 Total energy: -390.667327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.667327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.832228 (E_RNA) where: Base-Base interactions energy: -274.352 where: short stacking energy: -132.219 Base-Backbone interact. energy: -1.066 local terms energy: -115.415117 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -348.273835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.273835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.348697 (E_RNA) where: Base-Base interactions energy: -219.169 where: short stacking energy: -118.318 Base-Backbone interact. energy: -0.480 local terms energy: -128.699231 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -29.851 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: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -350.690987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.690987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.773223 (E_RNA) where: Base-Base interactions energy: -227.547 where: short stacking energy: -109.239 Base-Backbone interact. energy: -0.009 local terms energy: -123.217448 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -31.202 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: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -331.706503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.706503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.772028 (E_RNA) where: Base-Base interactions energy: -222.014 where: short stacking energy: -105.306 Base-Backbone interact. energy: -0.609 local terms energy: -109.148620 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -29.465 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: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -310.418506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.418506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.429559 (E_RNA) where: Base-Base interactions energy: -205.647 where: short stacking energy: -96.231 Base-Backbone interact. energy: -2.511 local terms energy: -102.271698 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -24.167 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: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -325.520329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.520329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.903380 (E_RNA) where: Base-Base interactions energy: -214.848 where: short stacking energy: -107.838 Base-Backbone interact. energy: -0.766 local terms energy: -110.289234 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -27.542 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: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -257.995959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.995959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.185395 (E_RNA) where: Base-Base interactions energy: -167.785 where: short stacking energy: -89.515 Base-Backbone interact. energy: 0.118 local terms energy: -90.518673 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -16.418 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -251.109427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.109427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.177497 (E_RNA) where: Base-Base interactions energy: -163.029 where: short stacking energy: -75.037 Base-Backbone interact. energy: -0.974 local terms energy: -87.174950 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -15.996 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: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -404.030331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.030331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.042012 (E_RNA) where: Base-Base interactions energy: -269.003 where: short stacking energy: -126.458 Base-Backbone interact. energy: -0.004 local terms energy: -135.034685 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -39.579 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: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -395.756929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.756929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.764555 (E_RNA) where: Base-Base interactions energy: -268.410 where: short stacking energy: -118.012 Base-Backbone interact. energy: -0.984 local terms energy: -126.370462 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -34.176 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: 45 Temperature: 1.000000 Total energy: -390.798048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.798048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.884726 (E_RNA) where: Base-Base interactions energy: -271.258 where: short stacking energy: -131.071 Base-Backbone interact. energy: -0.060 local terms energy: -119.566537 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -33.315 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: 45 Temperature: 1.050000 Total energy: -370.574714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.574714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.676637 (E_RNA) where: Base-Base interactions energy: -251.397 where: short stacking energy: -116.531 Base-Backbone interact. energy: -0.008 local terms energy: -119.271591 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -33.989 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: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -342.007248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.007248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.112315 (E_RNA) where: Base-Base interactions energy: -239.396 where: short stacking energy: -124.063 Base-Backbone interact. energy: -1.222 local terms energy: -101.494355 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -32.471 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: 45 Temperature: 1.150000 Total energy: -342.123012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.123012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.123012 (E_RNA) where: Base-Base interactions energy: -224.295 where: short stacking energy: -110.642 Base-Backbone interact. energy: 0.397 local terms energy: -118.225287 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: -0.000 (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: 45 Temperature: 1.200000 Total energy: -296.918677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.918677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.107951 (E_RNA) where: Base-Base interactions energy: -196.303 where: short stacking energy: -87.136 Base-Backbone interact. energy: 0.446 local terms energy: -101.250657 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -17.315 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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -331.559643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.559643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.581470 (E_RNA) where: Base-Base interactions energy: -212.197 where: short stacking energy: -108.061 Base-Backbone interact. energy: -0.167 local terms energy: -119.217652 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -270.339536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.339536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.454529 (E_RNA) where: Base-Base interactions energy: -171.387 where: short stacking energy: -87.457 Base-Backbone interact. energy: -0.918 local terms energy: -98.148874 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -23.515 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: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -290.335179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.335179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.542671 (E_RNA) where: Base-Base interactions energy: -186.673 where: short stacking energy: -91.531 Base-Backbone interact. energy: -0.148 local terms energy: -103.722080 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -24.621 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: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -410.409234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.409234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.417751 (E_RNA) where: Base-Base interactions energy: -281.170 where: short stacking energy: -132.209 Base-Backbone interact. energy: -1.756 local terms energy: -127.491626 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -404.881125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.881125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.955132 (E_RNA) where: Base-Base interactions energy: -267.245 where: short stacking energy: -130.757 Base-Backbone interact. energy: -0.005 local terms energy: -137.705519 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -392.805029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.805029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.105074 (E_RNA) where: Base-Base interactions energy: -261.830 where: short stacking energy: -122.243 Base-Backbone interact. energy: -0.346 local terms energy: -130.928994 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -370.844571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.844571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.919509 (E_RNA) where: Base-Base interactions energy: -250.973 where: short stacking energy: -117.381 Base-Backbone interact. energy: -0.237 local terms energy: -119.709939 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -35.046 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: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -359.564744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.564744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.813784 (E_RNA) where: Base-Base interactions energy: -239.359 where: short stacking energy: -116.267 Base-Backbone interact. energy: -0.152 local terms energy: -120.302508 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -320.125949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.125949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.226814 (E_RNA) where: Base-Base interactions energy: -209.876 where: short stacking energy: -99.538 Base-Backbone interact. energy: -0.040 local terms energy: -110.310904 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -25.718 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -318.269899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.269899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.287120 (E_RNA) where: Base-Base interactions energy: -210.038 where: short stacking energy: -94.923 Base-Backbone interact. energy: -0.935 local terms energy: -107.313795 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -29.318 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: 46 Temperature: 1.250000 Total energy: -274.700384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.700384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.700384 (E_RNA) where: Base-Base interactions energy: -178.118 where: short stacking energy: -91.481 Base-Backbone interact. energy: -0.132 local terms energy: -96.450424 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -15.066 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: 46 Temperature: 1.300000 Total energy: -296.170768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.170768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.526870 (E_RNA) where: Base-Base interactions energy: -203.656 where: short stacking energy: -88.507 Base-Backbone interact. energy: -0.026 local terms energy: -92.844960 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -256.307824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.307824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.640313 (E_RNA) where: Base-Base interactions energy: -161.328 where: short stacking energy: -77.802 Base-Backbone interact. energy: -1.094 local terms energy: -94.218884 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -3.910 tors. eta vs tors. theta energy: -15.543 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -398.849599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.849599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.850651 (E_RNA) where: Base-Base interactions energy: -280.871 where: short stacking energy: -128.206 Base-Backbone interact. energy: 0.052 local terms energy: -118.032129 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -34.431 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: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -401.305284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.305284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.409780 (E_RNA) where: Base-Base interactions energy: -272.028 where: short stacking energy: -126.834 Base-Backbone interact. energy: -0.505 local terms energy: -128.876457 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -38.099 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: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -395.225350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.225350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.225350 (E_RNA) where: Base-Base interactions energy: -265.376 where: short stacking energy: -119.942 Base-Backbone interact. energy: -1.039 local terms energy: -128.810444 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.000 (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: 47 Temperature: 1.050000 Total energy: -377.811573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.811573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.839177 (E_RNA) where: Base-Base interactions energy: -255.330 where: short stacking energy: -121.977 Base-Backbone interact. energy: -0.298 local terms energy: -122.211498 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -36.769 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: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -351.656403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.656403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.667113 (E_RNA) where: Base-Base interactions energy: -230.294 where: short stacking energy: -110.872 Base-Backbone interact. energy: -0.009 local terms energy: -121.364110 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -30.292 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: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -353.741945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.741945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.773519 (E_RNA) where: Base-Base interactions energy: -233.157 where: short stacking energy: -112.146 Base-Backbone interact. energy: -0.924 local terms energy: -119.692346 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -33.499 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: 47 Temperature: 1.200000 Total energy: -333.660132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.660132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.792207 (E_RNA) where: Base-Base interactions energy: -228.409 where: short stacking energy: -109.780 Base-Backbone interact. energy: -0.218 local terms energy: -105.166001 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -29.803 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: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -275.377720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.377720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.461938 (E_RNA) where: Base-Base interactions energy: -184.729 where: short stacking energy: -95.637 Base-Backbone interact. energy: -0.187 local terms energy: -90.545653 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -23.872 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: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -282.234998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.234998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.341585 (E_RNA) where: Base-Base interactions energy: -180.469 where: short stacking energy: -90.317 Base-Backbone interact. energy: -0.200 local terms energy: -101.671805 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -256.780337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.780337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.006811 (E_RNA) where: Base-Base interactions energy: -154.309 where: short stacking energy: -83.572 Base-Backbone interact. energy: -0.004 local terms energy: -102.694401 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -19.499 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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -405.104073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.104073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.194653 (E_RNA) where: Base-Base interactions energy: -273.905 where: short stacking energy: -130.894 Base-Backbone interact. energy: -1.342 local terms energy: -129.947658 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -40.428 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: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -390.816844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.816844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.860808 (E_RNA) where: Base-Base interactions energy: -258.840 where: short stacking energy: -118.274 Base-Backbone interact. energy: -0.681 local terms energy: -131.339698 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -35.511 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: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -376.381713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.381713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.618261 (E_RNA) where: Base-Base interactions energy: -255.622 where: short stacking energy: -125.590 Base-Backbone interact. energy: -0.623 local terms energy: -120.373046 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -366.691718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.691718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.948447 (E_RNA) where: Base-Base interactions energy: -239.417 where: short stacking energy: -110.650 Base-Backbone interact. energy: -0.748 local terms energy: -126.782882 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -35.283 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: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -374.590156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.590156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.700222 (E_RNA) where: Base-Base interactions energy: -256.279 where: short stacking energy: -126.078 Base-Backbone interact. energy: -0.079 local terms energy: -118.342935 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -37.017 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: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -322.097127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.097127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.202528 (E_RNA) where: Base-Base interactions energy: -211.981 where: short stacking energy: -95.280 Base-Backbone interact. energy: 0.442 local terms energy: -110.663779 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -316.886753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.886753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.959037 (E_RNA) where: Base-Base interactions energy: -211.583 where: short stacking energy: -100.856 Base-Backbone interact. energy: -0.271 local terms energy: -105.105429 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -328.228967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.228967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.257587 (E_RNA) where: Base-Base interactions energy: -218.099 where: short stacking energy: -90.088 Base-Backbone interact. energy: -0.687 local terms energy: -109.471533 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -20.126 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: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -271.236038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.236038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.450797 (E_RNA) where: Base-Base interactions energy: -183.365 where: short stacking energy: -77.784 Base-Backbone interact. energy: -0.316 local terms energy: -87.769359 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -278.253803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.253803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.459046 (E_RNA) where: Base-Base interactions energy: -186.531 where: short stacking energy: -79.144 Base-Backbone interact. energy: -0.520 local terms energy: -91.407354 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -396.912447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.912447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.944189 (E_RNA) where: Base-Base interactions energy: -264.899 where: short stacking energy: -123.989 Base-Backbone interact. energy: -0.736 local terms energy: -131.309877 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -38.104 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: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -389.412472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.412472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.468391 (E_RNA) where: Base-Base interactions energy: -262.238 where: short stacking energy: -121.626 Base-Backbone interact. energy: -1.032 local terms energy: -126.198362 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -36.760 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: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -377.377805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.377805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.384971 (E_RNA) where: Base-Base interactions energy: -251.307 where: short stacking energy: -123.533 Base-Backbone interact. energy: -2.236 local terms energy: -123.842917 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -36.053 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: 49 Temperature: 1.050000 Total energy: -386.873862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.873862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.087901 (E_RNA) where: Base-Base interactions energy: -266.923 where: short stacking energy: -135.596 Base-Backbone interact. energy: -0.303 local terms energy: -119.861551 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -356.227283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.227283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.498300 (E_RNA) where: Base-Base interactions energy: -233.191 where: short stacking energy: -118.047 Base-Backbone interact. energy: -1.096 local terms energy: -122.211077 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -31.433 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: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -340.321644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.321644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.383571 (E_RNA) where: Base-Base interactions energy: -218.621 where: short stacking energy: -101.852 Base-Backbone interact. energy: -0.114 local terms energy: -121.647944 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -308.667275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.667275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.850104 (E_RNA) where: Base-Base interactions energy: -194.425 where: short stacking energy: -83.085 Base-Backbone interact. energy: -1.004 local terms energy: -113.421411 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -28.299 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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -329.689124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.689124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.964397 (E_RNA) where: Base-Base interactions energy: -220.337 where: short stacking energy: -101.536 Base-Backbone interact. energy: -0.036 local terms energy: -109.591448 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -31.361 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: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -264.303599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.303599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.384155 (E_RNA) where: Base-Base interactions energy: -177.379 where: short stacking energy: -83.151 Base-Backbone interact. energy: -0.452 local terms energy: -86.552572 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -19.307 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: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -300.582490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.582490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.691637 (E_RNA) where: Base-Base interactions energy: -204.996 where: short stacking energy: -90.127 Base-Backbone interact. energy: 4.598 local terms energy: -100.294171 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -26.504 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: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -394.800960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.800960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.805276 (E_RNA) where: Base-Base interactions energy: -264.893 where: short stacking energy: -123.563 Base-Backbone interact. energy: -0.004 local terms energy: -129.907966 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -35.846 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: 50 Temperature: 0.950000 Total energy: -401.923907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.923907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.930704 (E_RNA) where: Base-Base interactions energy: -270.193 where: short stacking energy: -122.423 Base-Backbone interact. energy: -2.011 local terms energy: -129.726619 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -394.713639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.713639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.762073 (E_RNA) where: Base-Base interactions energy: -270.267 where: short stacking energy: -124.446 Base-Backbone interact. energy: -0.863 local terms energy: -123.632499 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -36.272 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: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -368.312618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.312618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.313140 (E_RNA) where: Base-Base interactions energy: -243.853 where: short stacking energy: -123.175 Base-Backbone interact. energy: -0.039 local terms energy: -124.421462 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -33.538 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: 50 Temperature: 1.100000 Total energy: -385.508497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.508497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.796717 (E_RNA) where: Base-Base interactions energy: -263.078 where: short stacking energy: -121.217 Base-Backbone interact. energy: -0.223 local terms energy: -122.495810 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -328.482716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.482716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.616531 (E_RNA) where: Base-Base interactions energy: -214.320 where: short stacking energy: -109.207 Base-Backbone interact. energy: -0.473 local terms energy: -113.823451 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -28.545 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: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -308.533796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.533796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.720122 (E_RNA) where: Base-Base interactions energy: -205.554 where: short stacking energy: -104.095 Base-Backbone interact. energy: -0.198 local terms energy: -102.968490 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -23.508 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: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -304.727353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.727353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.872852 (E_RNA) where: Base-Base interactions energy: -201.179 where: short stacking energy: -94.028 Base-Backbone interact. energy: -0.999 local terms energy: -102.695314 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -22.969 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: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -321.162918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.162918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.228434 (E_RNA) where: Base-Base interactions energy: -219.293 where: short stacking energy: -97.915 Base-Backbone interact. energy: -0.880 local terms energy: -101.056072 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -28.616 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: 50 Temperature: 1.350000 Total energy: -229.838938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.838938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.866304 (E_RNA) where: Base-Base interactions energy: -138.622 where: short stacking energy: -65.797 Base-Backbone interact. energy: -1.163 local terms energy: -90.081409 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -6.222 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: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -398.663024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.663024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.096558 (E_RNA) where: Base-Base interactions energy: -262.247 where: short stacking energy: -126.421 Base-Backbone interact. energy: -0.123 local terms energy: -136.726044 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -398.853221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.853221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.965793 (E_RNA) where: Base-Base interactions energy: -267.740 where: short stacking energy: -126.123 Base-Backbone interact. energy: -0.628 local terms energy: -130.597568 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -37.736 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: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -397.128880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.128880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.174274 (E_RNA) where: Base-Base interactions energy: -262.927 where: short stacking energy: -124.031 Base-Backbone interact. energy: -0.141 local terms energy: -134.106451 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -39.412 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: 51 Temperature: 1.050000 Total energy: -357.852738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.852738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.114212 (E_RNA) where: Base-Base interactions energy: -237.569 where: short stacking energy: -117.968 Base-Backbone interact. energy: -0.014 local terms energy: -120.530859 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -372.673500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.673500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.845030 (E_RNA) where: Base-Base interactions energy: -259.511 where: short stacking energy: -120.080 Base-Backbone interact. energy: -0.244 local terms energy: -113.089676 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -34.364 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: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -332.991330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.991330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.045472 (E_RNA) where: Base-Base interactions energy: -218.324 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.162 local terms energy: -114.559869 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -31.447 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: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -323.705201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.705201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.123803 (E_RNA) where: Base-Base interactions energy: -207.577 where: short stacking energy: -100.496 Base-Backbone interact. energy: -0.478 local terms energy: -116.068886 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -310.522267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.522267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.629742 (E_RNA) where: Base-Base interactions energy: -206.907 where: short stacking energy: -100.937 Base-Backbone interact. energy: -0.123 local terms energy: -103.599997 where: bonds (distance) C4'-P energy: -10.023 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -27.581 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: 51 Temperature: 1.300000 Total energy: -296.315001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.315001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.413916 (E_RNA) where: Base-Base interactions energy: -181.442 where: short stacking energy: -88.081 Base-Backbone interact. energy: -0.261 local terms energy: -114.711385 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -22.219 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: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -230.389555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.389555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.667035 (E_RNA) where: Base-Base interactions energy: -144.038 where: short stacking energy: -71.711 Base-Backbone interact. energy: -0.291 local terms energy: -86.337267 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -404.827249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.827249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.969732 (E_RNA) where: Base-Base interactions energy: -271.633 where: short stacking energy: -128.950 Base-Backbone interact. energy: -0.756 local terms energy: -132.580489 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -392.212218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.212218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.212218 (E_RNA) where: Base-Base interactions energy: -262.248 where: short stacking energy: -129.436 Base-Backbone interact. energy: -0.281 local terms energy: -129.683517 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -34.939 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: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -386.787774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.787774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.792270 (E_RNA) where: Base-Base interactions energy: -260.369 where: short stacking energy: -125.869 Base-Backbone interact. energy: -1.330 local terms energy: -125.093535 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -36.281 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: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -336.935378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.935378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.956596 (E_RNA) where: Base-Base interactions energy: -219.701 where: short stacking energy: -112.438 Base-Backbone interact. energy: -0.378 local terms energy: -116.878193 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -29.374 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: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -369.000226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.000226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.129806 (E_RNA) where: Base-Base interactions energy: -241.205 where: short stacking energy: -113.416 Base-Backbone interact. energy: -0.525 local terms energy: -127.399977 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -39.630 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: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -329.393637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.393637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.722993 (E_RNA) where: Base-Base interactions energy: -215.064 where: short stacking energy: -114.600 Base-Backbone interact. energy: 0.250 local terms energy: -114.909310 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -29.423 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: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -306.364523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.364523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.417562 (E_RNA) where: Base-Base interactions energy: -197.827 where: short stacking energy: -91.891 Base-Backbone interact. energy: -0.242 local terms energy: -108.348017 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -310.578501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.578501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.578501 (E_RNA) where: Base-Base interactions energy: -223.725 where: short stacking energy: -105.438 Base-Backbone interact. energy: -0.321 local terms energy: -86.532295 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -8.505 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: -0.000 (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: 52 Temperature: 1.300000 Total energy: -313.028075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.028075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.047661 (E_RNA) where: Base-Base interactions energy: -204.952 where: short stacking energy: -96.798 Base-Backbone interact. energy: -0.308 local terms energy: -107.788322 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -25.289 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: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -242.087926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.087926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.227169 (E_RNA) where: Base-Base interactions energy: -155.598 where: short stacking energy: -80.939 Base-Backbone interact. energy: -0.116 local terms energy: -86.513399 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -407.125203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.125203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.179039 (E_RNA) where: Base-Base interactions energy: -263.490 where: short stacking energy: -127.736 Base-Backbone interact. energy: -0.235 local terms energy: -143.453505 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -40.469 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: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -400.997939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.997939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.165656 (E_RNA) where: Base-Base interactions energy: -269.967 where: short stacking energy: -135.373 Base-Backbone interact. energy: -0.116 local terms energy: -131.083502 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -383.347152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.347152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.484526 (E_RNA) where: Base-Base interactions energy: -257.366 where: short stacking energy: -134.031 Base-Backbone interact. energy: 0.043 local terms energy: -126.161895 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -343.835079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.835079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.869829 (E_RNA) where: Base-Base interactions energy: -234.487 where: short stacking energy: -106.019 Base-Backbone interact. energy: -0.333 local terms energy: -109.049557 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -369.692190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.692190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.751458 (E_RNA) where: Base-Base interactions energy: -248.885 where: short stacking energy: -113.633 Base-Backbone interact. energy: -0.940 local terms energy: -119.926156 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -324.507862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.507862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.611572 (E_RNA) where: Base-Base interactions energy: -214.586 where: short stacking energy: -104.899 Base-Backbone interact. energy: -0.564 local terms energy: -109.460772 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -25.931 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: 53 Temperature: 1.200000 Total energy: -281.967500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.967500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.012540 (E_RNA) where: Base-Base interactions energy: -182.144 where: short stacking energy: -81.264 Base-Backbone interact. energy: -1.261 local terms energy: -98.607091 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -19.737 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: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -309.200691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.200691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.347706 (E_RNA) where: Base-Base interactions energy: -201.059 where: short stacking energy: -97.936 Base-Backbone interact. energy: -1.733 local terms energy: -106.554975 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -275.618109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.618109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.867750 (E_RNA) where: Base-Base interactions energy: -186.732 where: short stacking energy: -93.794 Base-Backbone interact. energy: -1.633 local terms energy: -87.502149 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -249.090866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.090866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.239736 (E_RNA) where: Base-Base interactions energy: -164.463 where: short stacking energy: -74.985 Base-Backbone interact. energy: -0.587 local terms energy: -84.189800 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -411.008288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.008288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.024254 (E_RNA) where: Base-Base interactions energy: -280.719 where: short stacking energy: -140.456 Base-Backbone interact. energy: -0.646 local terms energy: -129.658977 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -410.748665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.748665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.762614 (E_RNA) where: Base-Base interactions energy: -274.178 where: short stacking energy: -137.513 Base-Backbone interact. energy: -0.280 local terms energy: -136.304591 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -37.696 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: 54 Temperature: 1.000000 Total energy: -366.437731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.437731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.549555 (E_RNA) where: Base-Base interactions energy: -241.526 where: short stacking energy: -121.196 Base-Backbone interact. energy: -0.002 local terms energy: -125.022023 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -35.071 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: 54 Temperature: 1.050000 Total energy: -366.234689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.234689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.246555 (E_RNA) where: Base-Base interactions energy: -249.864 where: short stacking energy: -112.799 Base-Backbone interact. energy: -0.496 local terms energy: -115.887141 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -327.595834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.595834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.657439 (E_RNA) where: Base-Base interactions energy: -214.746 where: short stacking energy: -106.457 Base-Backbone interact. energy: 0.896 local terms energy: -113.807002 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -25.433 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: 54 Temperature: 1.150000 Total energy: -364.782956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.782956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.876129 (E_RNA) where: Base-Base interactions energy: -259.242 where: short stacking energy: -116.132 Base-Backbone interact. energy: -1.093 local terms energy: -104.540769 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -32.990 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: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -292.222183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.222183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.328065 (E_RNA) where: Base-Base interactions energy: -183.732 where: short stacking energy: -95.166 Base-Backbone interact. energy: -1.898 local terms energy: -106.698095 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -25.744 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: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -292.150987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.150987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.196464 (E_RNA) where: Base-Base interactions energy: -200.276 where: short stacking energy: -102.314 Base-Backbone interact. energy: 0.866 local terms energy: -92.786725 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -24.294 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: 54 Temperature: 1.300000 Total energy: -247.246750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.246750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.472548 (E_RNA) where: Base-Base interactions energy: -174.673 where: short stacking energy: -85.798 Base-Backbone interact. energy: -0.654 local terms energy: -72.145360 where: bonds (distance) C4'-P energy: -10.287 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -20.896 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: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -265.310497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.310497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.470296 (E_RNA) where: Base-Base interactions energy: -171.574 where: short stacking energy: -85.482 Base-Backbone interact. energy: -0.506 local terms energy: -93.391186 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -402.486685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.486685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.628500 (E_RNA) where: Base-Base interactions energy: -274.859 where: short stacking energy: -128.419 Base-Backbone interact. energy: -0.005 local terms energy: -127.764308 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -391.182519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.182519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.227057 (E_RNA) where: Base-Base interactions energy: -266.891 where: short stacking energy: -129.713 Base-Backbone interact. energy: -1.668 local terms energy: -122.667335 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -388.166862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.166862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.179784 (E_RNA) where: Base-Base interactions energy: -261.500 where: short stacking energy: -127.480 Base-Backbone interact. energy: -0.243 local terms energy: -126.437472 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -35.097 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: 55 Temperature: 1.050000 Total energy: -365.832474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.832474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.871736 (E_RNA) where: Base-Base interactions energy: -252.554 where: short stacking energy: -124.593 Base-Backbone interact. energy: -0.138 local terms energy: -113.179491 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -31.643 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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -360.228345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.228345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.258288 (E_RNA) where: Base-Base interactions energy: -245.872 where: short stacking energy: -118.346 Base-Backbone interact. energy: 0.311 local terms energy: -114.696821 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -30.000 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: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -350.837150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.837150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.193870 (E_RNA) where: Base-Base interactions energy: -237.137 where: short stacking energy: -117.886 Base-Backbone interact. energy: 0.007 local terms energy: -114.063995 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -284.635638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.635638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.679428 (E_RNA) where: Base-Base interactions energy: -192.055 where: short stacking energy: -90.533 Base-Backbone interact. energy: -0.658 local terms energy: -91.966612 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -16.560 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: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -293.208751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.208751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.384189 (E_RNA) where: Base-Base interactions energy: -193.857 where: short stacking energy: -96.510 Base-Backbone interact. energy: -0.872 local terms energy: -98.655876 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -273.131876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.131876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.131876 (E_RNA) where: Base-Base interactions energy: -186.682 where: short stacking energy: -87.169 Base-Backbone interact. energy: -0.546 local terms energy: -85.903242 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -19.003 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: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -269.598752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.598752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.663496 (E_RNA) where: Base-Base interactions energy: -179.962 where: short stacking energy: -85.076 Base-Backbone interact. energy: -1.393 local terms energy: -88.308274 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -389.538371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.538371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.656284 (E_RNA) where: Base-Base interactions energy: -273.266 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.284 local terms energy: -116.106834 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -397.149323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.149323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.325939 (E_RNA) where: Base-Base interactions energy: -267.957 where: short stacking energy: -135.077 Base-Backbone interact. energy: -0.042 local terms energy: -129.326694 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -369.097700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.097700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.205798 (E_RNA) where: Base-Base interactions energy: -246.169 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.449 local terms energy: -122.588131 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -29.917 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: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -398.137907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.137907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.212505 (E_RNA) where: Base-Base interactions energy: -268.187 where: short stacking energy: -129.028 Base-Backbone interact. energy: -0.220 local terms energy: -129.805679 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -39.965 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: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -361.570728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.570728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.651835 (E_RNA) where: Base-Base interactions energy: -248.193 where: short stacking energy: -108.403 Base-Backbone interact. energy: 0.088 local terms energy: -113.546234 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -25.835 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: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -357.298907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.298907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.641630 (E_RNA) where: Base-Base interactions energy: -235.061 where: short stacking energy: -107.560 Base-Backbone interact. energy: -0.052 local terms energy: -122.528685 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -305.074178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.074178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.096160 (E_RNA) where: Base-Base interactions energy: -195.927 where: short stacking energy: -94.232 Base-Backbone interact. energy: -0.107 local terms energy: -109.061743 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -26.728 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: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -302.268930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.268930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.495064 (E_RNA) where: Base-Base interactions energy: -192.439 where: short stacking energy: -82.140 Base-Backbone interact. energy: -0.041 local terms energy: -110.015792 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -17.875 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: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -283.500533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.500533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.651393 (E_RNA) where: Base-Base interactions energy: -176.380 where: short stacking energy: -85.091 Base-Backbone interact. energy: -0.324 local terms energy: -106.947724 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -250.295809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.295809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.435945 (E_RNA) where: Base-Base interactions energy: -159.665 where: short stacking energy: -76.836 Base-Backbone interact. energy: -1.663 local terms energy: -89.107420 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -401.468753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.468753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.496381 (E_RNA) where: Base-Base interactions energy: -274.657 where: short stacking energy: -132.475 Base-Backbone interact. energy: -0.576 local terms energy: -126.263334 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -398.907684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.907684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.939241 (E_RNA) where: Base-Base interactions energy: -267.468 where: short stacking energy: -133.492 Base-Backbone interact. energy: -0.571 local terms energy: -130.900500 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -39.272 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: 57 Temperature: 1.000000 Total energy: -390.205677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.205677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.315154 (E_RNA) where: Base-Base interactions energy: -258.372 where: short stacking energy: -123.561 Base-Backbone interact. energy: -1.765 local terms energy: -130.177969 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -377.761581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.761581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.930457 (E_RNA) where: Base-Base interactions energy: -256.642 where: short stacking energy: -125.439 Base-Backbone interact. energy: -0.322 local terms energy: -120.967032 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -34.572 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: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -348.507398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.507398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.518417 (E_RNA) where: Base-Base interactions energy: -238.511 where: short stacking energy: -111.329 Base-Backbone interact. energy: -1.650 local terms energy: -108.357033 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -25.275 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: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -343.381372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.381372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.546373 (E_RNA) where: Base-Base interactions energy: -212.701 where: short stacking energy: -100.276 Base-Backbone interact. energy: -0.364 local terms energy: -130.481162 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -321.580339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.580339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.996065 (E_RNA) where: Base-Base interactions energy: -216.718 where: short stacking energy: -97.762 Base-Backbone interact. energy: -1.347 local terms energy: -103.931184 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -23.350 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: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -312.712889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.712889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.794065 (E_RNA) where: Base-Base interactions energy: -208.990 where: short stacking energy: -91.307 Base-Backbone interact. energy: -0.023 local terms energy: -103.780976 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -26.593 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: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -284.673345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.673345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.719387 (E_RNA) where: Base-Base interactions energy: -187.543 where: short stacking energy: -86.318 Base-Backbone interact. energy: -0.066 local terms energy: -97.110442 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -24.701 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: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -264.633163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.633163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.249059 (E_RNA) where: Base-Base interactions energy: -169.406 where: short stacking energy: -74.276 Base-Backbone interact. energy: 2.964 local terms energy: -98.807173 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -409.370926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.370926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.370926 (E_RNA) where: Base-Base interactions energy: -274.613 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.585 local terms energy: -134.172947 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 0.000 (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: 58 Temperature: 0.950000 Total energy: -417.297443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.297443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.324957 (E_RNA) where: Base-Base interactions energy: -276.911 where: short stacking energy: -135.700 Base-Backbone interact. energy: -0.000 local terms energy: -140.413102 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -37.518 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -392.338891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.338891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.370089 (E_RNA) where: Base-Base interactions energy: -264.445 where: short stacking energy: -124.740 Base-Backbone interact. energy: -1.038 local terms energy: -126.886958 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -38.172 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: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -384.523611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.523611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.728596 (E_RNA) where: Base-Base interactions energy: -265.917 where: short stacking energy: -129.098 Base-Backbone interact. energy: -0.003 local terms energy: -118.807816 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -39.542 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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -339.444109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.444109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.569400 (E_RNA) where: Base-Base interactions energy: -223.294 where: short stacking energy: -105.788 Base-Backbone interact. energy: -0.267 local terms energy: -116.009087 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -352.210139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.210139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.322200 (E_RNA) where: Base-Base interactions energy: -241.839 where: short stacking energy: -117.318 Base-Backbone interact. energy: -0.095 local terms energy: -110.388966 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -318.200662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.200662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.245958 (E_RNA) where: Base-Base interactions energy: -204.935 where: short stacking energy: -94.897 Base-Backbone interact. energy: -0.201 local terms energy: -113.109968 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -27.514 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: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -333.434347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.434347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.678302 (E_RNA) where: Base-Base interactions energy: -218.386 where: short stacking energy: -100.953 Base-Backbone interact. energy: -1.246 local terms energy: -114.045400 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -27.749 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: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -272.161180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.161180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.371338 (E_RNA) where: Base-Base interactions energy: -169.728 where: short stacking energy: -84.111 Base-Backbone interact. energy: 4.874 local terms energy: -107.516760 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -26.378 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: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -258.479822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.479822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.493197 (E_RNA) where: Base-Base interactions energy: -158.223 where: short stacking energy: -77.288 Base-Backbone interact. energy: -0.364 local terms energy: -99.905723 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -24.798 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: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -410.530336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.530336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.539223 (E_RNA) where: Base-Base interactions energy: -281.338 where: short stacking energy: -125.608 Base-Backbone interact. energy: -1.426 local terms energy: -127.774436 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -405.449525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.449525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.468548 (E_RNA) where: Base-Base interactions energy: -273.948 where: short stacking energy: -127.104 Base-Backbone interact. energy: -1.842 local terms energy: -129.678800 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -35.411 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: 59 Temperature: 1.000000 Total energy: -386.278342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.278342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.319202 (E_RNA) where: Base-Base interactions energy: -268.807 where: short stacking energy: -131.692 Base-Backbone interact. energy: -0.608 local terms energy: -116.904737 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -37.932 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -393.481145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.481145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.523864 (E_RNA) where: Base-Base interactions energy: -264.116 where: short stacking energy: -131.356 Base-Backbone interact. energy: -1.097 local terms energy: -128.311315 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -39.519 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: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -360.544010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.544010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.544010 (E_RNA) where: Base-Base interactions energy: -243.192 where: short stacking energy: -114.289 Base-Backbone interact. energy: -0.225 local terms energy: -117.127101 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -33.366 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: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -345.017800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.017800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.175010 (E_RNA) where: Base-Base interactions energy: -221.525 where: short stacking energy: -107.466 Base-Backbone interact. energy: -0.059 local terms energy: -123.590665 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -331.347860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.347860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.416626 (E_RNA) where: Base-Base interactions energy: -224.455 where: short stacking energy: -97.747 Base-Backbone interact. energy: -0.235 local terms energy: -106.726412 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -25.236 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: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -344.014181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.014181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.075709 (E_RNA) where: Base-Base interactions energy: -237.110 where: short stacking energy: -106.792 Base-Backbone interact. energy: -1.194 local terms energy: -105.771261 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -30.682 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: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -267.293610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.293610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.371915 (E_RNA) where: Base-Base interactions energy: -183.087 where: short stacking energy: -85.254 Base-Backbone interact. energy: -0.083 local terms energy: -84.202576 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -16.113 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: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -230.862661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.862661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.970918 (E_RNA) where: Base-Base interactions energy: -155.784 where: short stacking energy: -78.667 Base-Backbone interact. energy: -0.280 local terms energy: -74.907297 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -16.957 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: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -405.008047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.008047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.142171 (E_RNA) where: Base-Base interactions energy: -273.856 where: short stacking energy: -133.742 Base-Backbone interact. energy: -0.125 local terms energy: -131.160491 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -36.026 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: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -403.985333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.985333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.012724 (E_RNA) where: Base-Base interactions energy: -270.183 where: short stacking energy: -123.951 Base-Backbone interact. energy: -0.402 local terms energy: -133.426841 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -38.746 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: 60 Temperature: 1.000000 Total energy: -397.552115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.552115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.596976 (E_RNA) where: Base-Base interactions energy: -267.150 where: short stacking energy: -133.667 Base-Backbone interact. energy: -0.159 local terms energy: -130.288229 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -37.708 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: 60 Temperature: 1.050000 Total energy: -352.922585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.922585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.959839 (E_RNA) where: Base-Base interactions energy: -237.639 where: short stacking energy: -118.824 Base-Backbone interact. energy: -1.070 local terms energy: -114.251151 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -32.690 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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -347.203184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.203184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.309953 (E_RNA) where: Base-Base interactions energy: -227.114 where: short stacking energy: -104.994 Base-Backbone interact. energy: -0.095 local terms energy: -120.100712 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -25.334 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: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -359.993071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.993071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.016249 (E_RNA) where: Base-Base interactions energy: -247.738 where: short stacking energy: -107.788 Base-Backbone interact. energy: 0.065 local terms energy: -112.342954 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -37.553 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: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -330.066494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.066494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.364101 (E_RNA) where: Base-Base interactions energy: -223.609 where: short stacking energy: -102.228 Base-Backbone interact. energy: -0.456 local terms energy: -106.298545 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -27.066 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: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -316.443002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.443002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.491845 (E_RNA) where: Base-Base interactions energy: -206.874 where: short stacking energy: -106.895 Base-Backbone interact. energy: -0.056 local terms energy: -109.562255 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -28.421 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: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -262.982906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.982906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.008127 (E_RNA) where: Base-Base interactions energy: -169.381 where: short stacking energy: -68.004 Base-Backbone interact. energy: -1.547 local terms energy: -92.079814 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -11.033 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: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -290.567110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.567110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.697195 (E_RNA) where: Base-Base interactions energy: -196.938 where: short stacking energy: -90.341 Base-Backbone interact. energy: -0.112 local terms energy: -93.648103 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -27.151 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: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -412.638909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.638909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.703894 (E_RNA) where: Base-Base interactions energy: -275.516 where: short stacking energy: -128.931 Base-Backbone interact. energy: -0.416 local terms energy: -136.771568 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -405.972160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.972160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.146771 (E_RNA) where: Base-Base interactions energy: -264.074 where: short stacking energy: -130.195 Base-Backbone interact. energy: -0.539 local terms energy: -141.533107 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -396.019121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.019121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.303280 (E_RNA) where: Base-Base interactions energy: -261.613 where: short stacking energy: -133.182 Base-Backbone interact. energy: -0.468 local terms energy: -134.222509 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -368.960388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.960388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.008603 (E_RNA) where: Base-Base interactions energy: -251.913 where: short stacking energy: -117.732 Base-Backbone interact. energy: -0.940 local terms energy: -116.155055 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -329.011241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.011241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.014114 (E_RNA) where: Base-Base interactions energy: -217.090 where: short stacking energy: -102.061 Base-Backbone interact. energy: -0.083 local terms energy: -111.841521 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -25.927 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: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -358.701669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.701669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.763578 (E_RNA) where: Base-Base interactions energy: -235.669 where: short stacking energy: -123.921 Base-Backbone interact. energy: -0.296 local terms energy: -122.798564 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -30.326 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: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -336.469684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.469684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.072274 (E_RNA) where: Base-Base interactions energy: -227.282 where: short stacking energy: -110.238 Base-Backbone interact. energy: -0.046 local terms energy: -109.744675 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -28.535 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: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -270.873688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.873688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.922357 (E_RNA) where: Base-Base interactions energy: -184.806 where: short stacking energy: -95.221 Base-Backbone interact. energy: -0.049 local terms energy: -86.066685 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -21.301 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: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -296.873905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.873905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.953224 (E_RNA) where: Base-Base interactions energy: -187.850 where: short stacking energy: -82.124 Base-Backbone interact. energy: -0.415 local terms energy: -108.688350 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -23.429 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: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -282.643086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.643086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.976119 (E_RNA) where: Base-Base interactions energy: -183.696 where: short stacking energy: -93.868 Base-Backbone interact. energy: 0.456 local terms energy: -99.735643 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -395.807396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.807396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.046081 (E_RNA) where: Base-Base interactions energy: -263.861 where: short stacking energy: -130.962 Base-Backbone interact. energy: -0.004 local terms energy: -132.181108 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -32.727 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: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -403.090515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.090515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.460718 (E_RNA) where: Base-Base interactions energy: -281.747 where: short stacking energy: -139.340 Base-Backbone interact. energy: -0.023 local terms energy: -121.691143 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -389.399267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.399267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.601359 (E_RNA) where: Base-Base interactions energy: -259.401 where: short stacking energy: -129.085 Base-Backbone interact. energy: -0.987 local terms energy: -129.214129 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -386.744350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.744350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.897168 (E_RNA) where: Base-Base interactions energy: -254.302 where: short stacking energy: -120.720 Base-Backbone interact. energy: -0.709 local terms energy: -131.886335 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -37.092 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: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -364.111819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.111819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.188601 (E_RNA) where: Base-Base interactions energy: -254.410 where: short stacking energy: -132.356 Base-Backbone interact. energy: -0.044 local terms energy: -109.735122 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -30.872 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: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -322.656138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.656138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.793626 (E_RNA) where: Base-Base interactions energy: -220.410 where: short stacking energy: -101.428 Base-Backbone interact. energy: -0.907 local terms energy: -101.476293 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -24.389 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: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -281.763355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.763355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.982267 (E_RNA) where: Base-Base interactions energy: -201.630 where: short stacking energy: -88.721 Base-Backbone interact. energy: -0.125 local terms energy: -80.227168 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -13.959 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: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -320.227288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.227288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.236664 (E_RNA) where: Base-Base interactions energy: -208.175 where: short stacking energy: -100.542 Base-Backbone interact. energy: 0.326 local terms energy: -112.388350 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -24.206 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: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -310.913499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.913499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.034533 (E_RNA) where: Base-Base interactions energy: -209.859 where: short stacking energy: -91.744 Base-Backbone interact. energy: 1.437 local terms energy: -102.613051 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -29.769 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -263.120687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.120687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.180431 (E_RNA) where: Base-Base interactions energy: -176.555 where: short stacking energy: -81.749 Base-Backbone interact. energy: -1.154 local terms energy: -85.471935 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -19.365 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: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -387.552104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.552104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.552104 (E_RNA) where: Base-Base interactions energy: -255.626 where: short stacking energy: -123.524 Base-Backbone interact. energy: -0.598 local terms energy: -131.328448 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 0.000 (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: 63 Temperature: 0.950000 Total energy: -398.118309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.118309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.118309 (E_RNA) where: Base-Base interactions energy: -263.193 where: short stacking energy: -128.441 Base-Backbone interact. energy: -0.317 local terms energy: -134.608479 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -40.974 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: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -400.111808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.111808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.111808 (E_RNA) where: Base-Base interactions energy: -272.911 where: short stacking energy: -136.771 Base-Backbone interact. energy: -0.255 local terms energy: -126.945985 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.000 (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: 63 Temperature: 1.050000 Total energy: -388.634575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.634575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.638683 (E_RNA) where: Base-Base interactions energy: -271.249 where: short stacking energy: -115.539 Base-Backbone interact. energy: -2.306 local terms energy: -115.083431 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -36.020 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: 63 Temperature: 1.100000 Total energy: -374.432837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.432837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.519387 (E_RNA) where: Base-Base interactions energy: -250.524 where: short stacking energy: -116.180 Base-Backbone interact. energy: -0.379 local terms energy: -123.615951 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -327.981187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.981187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.434969 (E_RNA) where: Base-Base interactions energy: -207.649 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.102 local terms energy: -120.684320 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -294.234895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.234895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.491952 (E_RNA) where: Base-Base interactions energy: -188.487 where: short stacking energy: -87.703 Base-Backbone interact. energy: 0.213 local terms energy: -106.217567 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -23.777 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: 63 Temperature: 1.250000 Total energy: -284.730284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.730284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.926018 (E_RNA) where: Base-Base interactions energy: -186.752 where: short stacking energy: -88.088 Base-Backbone interact. energy: -0.514 local terms energy: -97.660507 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -23.322 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -310.921862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.921862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.000071 (E_RNA) where: Base-Base interactions energy: -214.839 where: short stacking energy: -88.988 Base-Backbone interact. energy: -1.099 local terms energy: -95.062196 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -263.720835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.720835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.830106 (E_RNA) where: Base-Base interactions energy: -158.253 where: short stacking energy: -74.097 Base-Backbone interact. energy: -0.292 local terms energy: -105.285061 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -20.188 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: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -407.804332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.804332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.804332 (E_RNA) where: Base-Base interactions energy: -267.127 where: short stacking energy: -125.664 Base-Backbone interact. energy: -0.385 local terms energy: -140.292394 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -41.830 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: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -397.111994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.111994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.377990 (E_RNA) where: Base-Base interactions energy: -267.881 where: short stacking energy: -131.057 Base-Backbone interact. energy: -0.696 local terms energy: -128.800964 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -41.591 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: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -394.717139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.717139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.729277 (E_RNA) where: Base-Base interactions energy: -264.559 where: short stacking energy: -127.568 Base-Backbone interact. energy: 0.023 local terms energy: -130.193712 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -378.388677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.388677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.404518 (E_RNA) where: Base-Base interactions energy: -251.997 where: short stacking energy: -122.090 Base-Backbone interact. energy: -0.012 local terms energy: -126.395479 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -35.674 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: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -368.868518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.868518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.272899 (E_RNA) where: Base-Base interactions energy: -251.294 where: short stacking energy: -111.488 Base-Backbone interact. energy: -0.112 local terms energy: -117.867112 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -347.250694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.250694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.257576 (E_RNA) where: Base-Base interactions energy: -235.078 where: short stacking energy: -105.053 Base-Backbone interact. energy: -0.534 local terms energy: -111.645432 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -32.453 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: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -317.912626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.912626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.237456 (E_RNA) where: Base-Base interactions energy: -211.572 where: short stacking energy: -99.820 Base-Backbone interact. energy: -0.060 local terms energy: -106.606180 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -26.493 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: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -311.075038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.075038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.236427 (E_RNA) where: Base-Base interactions energy: -202.677 where: short stacking energy: -105.586 Base-Backbone interact. energy: -0.427 local terms energy: -108.132901 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -26.888 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: 64 Temperature: 1.300000 Total energy: -286.842177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.842177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.923827 (E_RNA) where: Base-Base interactions energy: -184.755 where: short stacking energy: -84.409 Base-Backbone interact. energy: -0.544 local terms energy: -101.624619 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -279.209253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.209253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.349086 (E_RNA) where: Base-Base interactions energy: -173.705 where: short stacking energy: -73.602 Base-Backbone interact. energy: -0.292 local terms energy: -105.351696 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -403.649406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.649406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.660265 (E_RNA) where: Base-Base interactions energy: -267.314 where: short stacking energy: -132.847 Base-Backbone interact. energy: -1.204 local terms energy: -135.142043 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -38.910 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: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -396.269646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.269646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.507776 (E_RNA) where: Base-Base interactions energy: -264.942 where: short stacking energy: -134.287 Base-Backbone interact. energy: -0.367 local terms energy: -131.199001 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -373.972964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.972964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.072560 (E_RNA) where: Base-Base interactions energy: -264.867 where: short stacking energy: -116.228 Base-Backbone interact. energy: -0.312 local terms energy: -108.893650 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -28.693 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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -379.055744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.055744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.059135 (E_RNA) where: Base-Base interactions energy: -256.112 where: short stacking energy: -114.800 Base-Backbone interact. energy: -0.019 local terms energy: -122.927218 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -36.290 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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -358.976051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.976051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.181112 (E_RNA) where: Base-Base interactions energy: -238.103 where: short stacking energy: -115.417 Base-Backbone interact. energy: 0.432 local terms energy: -121.509276 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -339.053831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.053831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.160944 (E_RNA) where: Base-Base interactions energy: -226.832 where: short stacking energy: -101.324 Base-Backbone interact. energy: -0.183 local terms energy: -112.145771 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -31.258 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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -326.678719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.678719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.765886 (E_RNA) where: Base-Base interactions energy: -218.269 where: short stacking energy: -107.933 Base-Backbone interact. energy: -0.271 local terms energy: -108.226146 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -27.385 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: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -292.263928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.263928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.571284 (E_RNA) where: Base-Base interactions energy: -196.880 where: short stacking energy: -87.930 Base-Backbone interact. energy: -0.131 local terms energy: -95.559851 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -325.408304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.408304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.548653 (E_RNA) where: Base-Base interactions energy: -218.067 where: short stacking energy: -105.959 Base-Backbone interact. energy: -0.086 local terms energy: -107.395606 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -25.760 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: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -275.014603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.014603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.049871 (E_RNA) where: Base-Base interactions energy: -191.693 where: short stacking energy: -90.200 Base-Backbone interact. energy: -0.288 local terms energy: -83.069101 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -13.950 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: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -404.322262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.322262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.378494 (E_RNA) where: Base-Base interactions energy: -277.137 where: short stacking energy: -139.594 Base-Backbone interact. energy: -0.014 local terms energy: -127.227521 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -398.492300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.492300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.587676 (E_RNA) where: Base-Base interactions energy: -265.074 where: short stacking energy: -134.269 Base-Backbone interact. energy: -0.274 local terms energy: -133.239322 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -39.878 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: 66 Temperature: 1.000000 Total energy: -376.434146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.434146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.563598 (E_RNA) where: Base-Base interactions energy: -254.801 where: short stacking energy: -113.934 Base-Backbone interact. energy: -0.128 local terms energy: -121.634678 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -367.417353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.417353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.488613 (E_RNA) where: Base-Base interactions energy: -249.109 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.180 local terms energy: -118.199044 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -36.651 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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -368.153860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.153860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.388690 (E_RNA) where: Base-Base interactions energy: -241.628 where: short stacking energy: -123.491 Base-Backbone interact. energy: -0.001 local terms energy: -126.759601 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -35.743 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: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -338.821968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.821968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.060814 (E_RNA) where: Base-Base interactions energy: -225.643 where: short stacking energy: -117.612 Base-Backbone interact. energy: -0.003 local terms energy: -113.414938 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -32.185 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: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -318.590178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.590178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.822666 (E_RNA) where: Base-Base interactions energy: -210.456 where: short stacking energy: -100.052 Base-Backbone interact. energy: -1.529 local terms energy: -106.836755 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -299.143964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.143964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.215906 (E_RNA) where: Base-Base interactions energy: -196.643 where: short stacking energy: -82.556 Base-Backbone interact. energy: -0.233 local terms energy: -102.339686 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -23.485 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: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -312.356639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.356639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.484559 (E_RNA) where: Base-Base interactions energy: -203.460 where: short stacking energy: -103.839 Base-Backbone interact. energy: -0.260 local terms energy: -108.764977 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -25.819 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: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -275.009757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.009757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.223564 (E_RNA) where: Base-Base interactions energy: -177.315 where: short stacking energy: -76.862 Base-Backbone interact. energy: -0.086 local terms energy: -97.822094 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -19.249 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: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -408.143252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.143252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.143252 (E_RNA) where: Base-Base interactions energy: -274.306 where: short stacking energy: -133.140 Base-Backbone interact. energy: -0.007 local terms energy: -133.830022 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -39.490 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: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -410.689139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.689139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.706179 (E_RNA) where: Base-Base interactions energy: -287.331 where: short stacking energy: -132.015 Base-Backbone interact. energy: -0.535 local terms energy: -122.840026 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -40.193 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -396.239528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.239528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.425186 (E_RNA) where: Base-Base interactions energy: -270.308 where: short stacking energy: -119.028 Base-Backbone interact. energy: -1.205 local terms energy: -124.912922 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -36.379 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: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -380.151368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.151368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.329039 (E_RNA) where: Base-Base interactions energy: -258.136 where: short stacking energy: -116.557 Base-Backbone interact. energy: 0.332 local terms energy: -122.524588 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -353.346610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.346610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.413514 (E_RNA) where: Base-Base interactions energy: -247.365 where: short stacking energy: -111.741 Base-Backbone interact. energy: -0.179 local terms energy: -105.869169 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -31.622 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: 67 Temperature: 1.150000 Total energy: -346.674587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.674587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.768759 (E_RNA) where: Base-Base interactions energy: -225.560 where: short stacking energy: -109.277 Base-Backbone interact. energy: 0.597 local terms energy: -121.805361 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -323.968215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.968215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.004278 (E_RNA) where: Base-Base interactions energy: -207.857 where: short stacking energy: -103.353 Base-Backbone interact. energy: -1.298 local terms energy: -114.849437 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -28.840 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: 67 Temperature: 1.250000 Total energy: -286.862456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.862456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.964177 (E_RNA) where: Base-Base interactions energy: -191.412 where: short stacking energy: -99.336 Base-Backbone interact. energy: -0.913 local terms energy: -94.638992 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -23.150 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: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -283.733007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.733007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.045990 (E_RNA) where: Base-Base interactions energy: -189.967 where: short stacking energy: -94.764 Base-Backbone interact. energy: -1.113 local terms energy: -92.965937 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -267.167725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.167725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.361032 (E_RNA) where: Base-Base interactions energy: -172.020 where: short stacking energy: -74.269 Base-Backbone interact. energy: -0.858 local terms energy: -94.482777 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -16.504 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: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -402.517851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.517851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.517851 (E_RNA) where: Base-Base interactions energy: -269.488 where: short stacking energy: -130.810 Base-Backbone interact. energy: -0.063 local terms energy: -132.967800 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.000 (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: 68 Temperature: 0.950000 Total energy: -395.244567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.244567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.323534 (E_RNA) where: Base-Base interactions energy: -258.235 where: short stacking energy: -130.260 Base-Backbone interact. energy: -1.144 local terms energy: -135.944148 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -396.804110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.804110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.887032 (E_RNA) where: Base-Base interactions energy: -262.639 where: short stacking energy: -125.601 Base-Backbone interact. energy: -0.338 local terms energy: -133.910366 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -380.798091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.798091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.842068 (E_RNA) where: Base-Base interactions energy: -252.647 where: short stacking energy: -123.921 Base-Backbone interact. energy: -0.022 local terms energy: -128.173048 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -36.917 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: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -363.395795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.395795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.435771 (E_RNA) where: Base-Base interactions energy: -254.608 where: short stacking energy: -117.450 Base-Backbone interact. energy: -1.766 local terms energy: -107.061245 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -28.426 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: 68 Temperature: 1.150000 Total energy: -359.583139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.583139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.657466 (E_RNA) where: Base-Base interactions energy: -235.304 where: short stacking energy: -107.577 Base-Backbone interact. energy: -0.275 local terms energy: -124.077606 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -319.126705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.126705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.208622 (E_RNA) where: Base-Base interactions energy: -220.067 where: short stacking energy: -92.039 Base-Backbone interact. energy: 2.012 local terms energy: -101.153744 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -22.327 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: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -306.338952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.338952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.609863 (E_RNA) where: Base-Base interactions energy: -201.417 where: short stacking energy: -91.290 Base-Backbone interact. energy: 0.978 local terms energy: -106.171240 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -21.584 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: 68 Temperature: 1.300000 Total energy: -295.227705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.227705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.296868 (E_RNA) where: Base-Base interactions energy: -188.666 where: short stacking energy: -95.692 Base-Backbone interact. energy: 0.179 local terms energy: -106.810154 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -22.282 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: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -271.829077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.829077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.872587 (E_RNA) where: Base-Base interactions energy: -183.216 where: short stacking energy: -88.355 Base-Backbone interact. energy: -0.064 local terms energy: -88.592902 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -15.652 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: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -409.483573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.483573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.483573 (E_RNA) where: Base-Base interactions energy: -280.399 where: short stacking energy: -133.956 Base-Backbone interact. energy: -0.144 local terms energy: -128.939897 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -36.994 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: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -403.236789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.236789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.304801 (E_RNA) where: Base-Base interactions energy: -264.581 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.001 local terms energy: -138.722003 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -41.461 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: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -401.356699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.356699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.565442 (E_RNA) where: Base-Base interactions energy: -268.163 where: short stacking energy: -130.636 Base-Backbone interact. energy: -0.041 local terms energy: -133.361179 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -386.160046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.160046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.178788 (E_RNA) where: Base-Base interactions energy: -267.667 where: short stacking energy: -130.795 Base-Backbone interact. energy: -0.098 local terms energy: -118.414087 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -32.700 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: 69 Temperature: 1.100000 Total energy: -365.041065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.041065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.079225 (E_RNA) where: Base-Base interactions energy: -250.220 where: short stacking energy: -110.460 Base-Backbone interact. energy: 0.910 local terms energy: -115.769343 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -33.330 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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -342.572585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.572585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.637748 (E_RNA) where: Base-Base interactions energy: -220.884 where: short stacking energy: -103.574 Base-Backbone interact. energy: -0.640 local terms energy: -121.113735 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -28.934 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: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -317.384877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.384877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.516989 (E_RNA) where: Base-Base interactions energy: -202.153 where: short stacking energy: -90.106 Base-Backbone interact. energy: -1.015 local terms energy: -114.348947 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -333.701990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.701990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.904337 (E_RNA) where: Base-Base interactions energy: -223.427 where: short stacking energy: -106.850 Base-Backbone interact. energy: -0.135 local terms energy: -110.343106 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -29.973 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: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -320.453552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.453552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.471365 (E_RNA) where: Base-Base interactions energy: -216.165 where: short stacking energy: -107.899 Base-Backbone interact. energy: -1.017 local terms energy: -103.289228 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -30.363 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: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -252.482230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.482230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.551680 (E_RNA) where: Base-Base interactions energy: -167.122 where: short stacking energy: -80.745 Base-Backbone interact. energy: -1.523 local terms energy: -83.906870 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -405.676242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.676242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.682983 (E_RNA) where: Base-Base interactions energy: -279.261 where: short stacking energy: -137.116 Base-Backbone interact. energy: -0.446 local terms energy: -125.976260 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.251 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -399.513085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.513085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.574783 (E_RNA) where: Base-Base interactions energy: -270.934 where: short stacking energy: -132.617 Base-Backbone interact. energy: -0.215 local terms energy: -128.425252 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -40.141 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: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -412.356756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.356756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.421061 (E_RNA) where: Base-Base interactions energy: -274.289 where: short stacking energy: -125.449 Base-Backbone interact. energy: -0.594 local terms energy: -137.538159 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -385.104725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.104725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.134124 (E_RNA) where: Base-Base interactions energy: -253.182 where: short stacking energy: -118.743 Base-Backbone interact. energy: -1.013 local terms energy: -130.939444 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -354.782482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.782482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.855006 (E_RNA) where: Base-Base interactions energy: -238.241 where: short stacking energy: -121.126 Base-Backbone interact. energy: -0.045 local terms energy: -116.569328 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -32.904 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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -347.199578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.199578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.282267 (E_RNA) where: Base-Base interactions energy: -230.493 where: short stacking energy: -103.845 Base-Backbone interact. energy: -0.588 local terms energy: -116.201460 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -28.908 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: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -313.220573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.220573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.279339 (E_RNA) where: Base-Base interactions energy: -208.860 where: short stacking energy: -102.726 Base-Backbone interact. energy: -0.232 local terms energy: -104.187087 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -24.163 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: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -298.367684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.367684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.376326 (E_RNA) where: Base-Base interactions energy: -202.061 where: short stacking energy: -94.910 Base-Backbone interact. energy: -0.033 local terms energy: -96.282329 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -27.126 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: 70 Temperature: 1.300000 Total energy: -314.040947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.040947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.327273 (E_RNA) where: Base-Base interactions energy: -218.292 where: short stacking energy: -101.720 Base-Backbone interact. energy: -0.219 local terms energy: -95.816324 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -30.451 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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -267.017324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.017324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.074290 (E_RNA) where: Base-Base interactions energy: -170.653 where: short stacking energy: -88.481 Base-Backbone interact. energy: -0.936 local terms energy: -95.485097 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -17.056 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: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -409.263059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.263059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.295514 (E_RNA) where: Base-Base interactions energy: -264.531 where: short stacking energy: -124.217 Base-Backbone interact. energy: -0.165 local terms energy: -144.599336 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -38.937 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: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -402.878861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.878861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.936868 (E_RNA) where: Base-Base interactions energy: -262.648 where: short stacking energy: -123.784 Base-Backbone interact. energy: -0.825 local terms energy: -139.464620 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -36.041 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: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -373.116132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.116132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.195716 (E_RNA) where: Base-Base interactions energy: -249.189 where: short stacking energy: -109.667 Base-Backbone interact. energy: -0.334 local terms energy: -123.673405 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -31.749 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: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -390.633674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.633674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.014482 (E_RNA) where: Base-Base interactions energy: -256.036 where: short stacking energy: -124.667 Base-Backbone interact. energy: 0.066 local terms energy: -135.044816 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -351.698467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.698467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.786873 (E_RNA) where: Base-Base interactions energy: -246.037 where: short stacking energy: -116.350 Base-Backbone interact. energy: -0.665 local terms energy: -105.084552 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -310.304931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.304931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.310798 (E_RNA) where: Base-Base interactions energy: -209.886 where: short stacking energy: -104.743 Base-Backbone interact. energy: -0.631 local terms energy: -99.793986 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -11.720 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -24.504 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: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -318.896712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.896712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.123914 (E_RNA) where: Base-Base interactions energy: -224.439 where: short stacking energy: -100.712 Base-Backbone interact. energy: -0.033 local terms energy: -94.651983 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -291.149062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.149062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.463810 (E_RNA) where: Base-Base interactions energy: -182.996 where: short stacking energy: -94.587 Base-Backbone interact. energy: -1.442 local terms energy: -107.025981 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -25.782 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: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -304.247483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.247483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.362088 (E_RNA) where: Base-Base interactions energy: -207.581 where: short stacking energy: -93.737 Base-Backbone interact. energy: -0.197 local terms energy: -96.584111 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -23.872 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: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -267.180108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.180108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.378179 (E_RNA) where: Base-Base interactions energy: -177.213 where: short stacking energy: -88.434 Base-Backbone interact. energy: -0.200 local terms energy: -89.965524 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -21.864 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: 72 Temperature: 0.900000 Total energy: -406.724505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.724505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.750807 (E_RNA) where: Base-Base interactions energy: -274.502 where: short stacking energy: -126.777 Base-Backbone interact. energy: 0.866 local terms energy: -133.114156 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -397.145389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.145389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.260685 (E_RNA) where: Base-Base interactions energy: -262.731 where: short stacking energy: -124.182 Base-Backbone interact. energy: -0.173 local terms energy: -134.355861 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -387.065518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.065518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.184764 (E_RNA) where: Base-Base interactions energy: -267.107 where: short stacking energy: -128.983 Base-Backbone interact. energy: -0.287 local terms energy: -119.790779 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -36.407 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: 72 Temperature: 1.050000 Total energy: -360.330081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.330081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.334107 (E_RNA) where: Base-Base interactions energy: -232.124 where: short stacking energy: -119.994 Base-Backbone interact. energy: -0.982 local terms energy: -127.228034 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -34.150 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: 72 Temperature: 1.100000 Total energy: -344.681670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.681670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.746853 (E_RNA) where: Base-Base interactions energy: -228.873 where: short stacking energy: -102.866 Base-Backbone interact. energy: -1.750 local terms energy: -114.123897 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -32.617 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: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -301.742609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.742609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.817598 (E_RNA) where: Base-Base interactions energy: -212.627 where: short stacking energy: -103.299 Base-Backbone interact. energy: -0.926 local terms energy: -88.264230 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -25.305 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: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -316.155677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.155677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.186084 (E_RNA) where: Base-Base interactions energy: -206.348 where: short stacking energy: -88.612 Base-Backbone interact. energy: -0.745 local terms energy: -109.092589 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -24.530 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: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -300.973541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.973541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.284991 (E_RNA) where: Base-Base interactions energy: -202.296 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.983 local terms energy: -98.006798 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -24.977 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -266.804760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.804760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.934316 (E_RNA) where: Base-Base interactions energy: -182.313 where: short stacking energy: -92.296 Base-Backbone interact. energy: -1.566 local terms energy: -83.054937 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -19.146 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: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -268.772844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.772844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.013629 (E_RNA) where: Base-Base interactions energy: -169.005 where: short stacking energy: -80.762 Base-Backbone interact. energy: -0.127 local terms energy: -99.882363 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -415.631856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.631856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.631856 (E_RNA) where: Base-Base interactions energy: -274.709 where: short stacking energy: -122.200 Base-Backbone interact. energy: -0.195 local terms energy: -140.727598 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.000 (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: 73 Temperature: 0.950000 Total energy: -400.988735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.988735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.014990 (E_RNA) where: Base-Base interactions energy: -264.495 where: short stacking energy: -127.421 Base-Backbone interact. energy: -0.492 local terms energy: -136.028259 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -40.658 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: 73 Temperature: 1.000000 Total energy: -393.647657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.647657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.678340 (E_RNA) where: Base-Base interactions energy: -264.691 where: short stacking energy: -130.604 Base-Backbone interact. energy: -0.575 local terms energy: -128.412386 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -40.772 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: 73 Temperature: 1.050000 Total energy: -380.304591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.304591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.381483 (E_RNA) where: Base-Base interactions energy: -261.087 where: short stacking energy: -124.622 Base-Backbone interact. energy: -0.002 local terms energy: -119.293207 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -357.195606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.195606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.592850 (E_RNA) where: Base-Base interactions energy: -236.566 where: short stacking energy: -111.058 Base-Backbone interact. energy: -0.598 local terms energy: -120.429552 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -33.968 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: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -333.987016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.987016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.090554 (E_RNA) where: Base-Base interactions energy: -211.004 where: short stacking energy: -104.033 Base-Backbone interact. energy: -0.739 local terms energy: -122.347361 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -29.582 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: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -302.995418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.995418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.112785 (E_RNA) where: Base-Base interactions energy: -200.868 where: short stacking energy: -90.590 Base-Backbone interact. energy: -1.340 local terms energy: -100.904462 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -21.712 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: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -247.890948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.890948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.993723 (E_RNA) where: Base-Base interactions energy: -164.996 where: short stacking energy: -68.958 Base-Backbone interact. energy: -0.733 local terms energy: -82.264864 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -14.156 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -254.060152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.060152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.179076 (E_RNA) where: Base-Base interactions energy: -162.318 where: short stacking energy: -71.269 Base-Backbone interact. energy: -0.542 local terms energy: -91.319536 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -13.587 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: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -261.274892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.274892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.445893 (E_RNA) where: Base-Base interactions energy: -176.398 where: short stacking energy: -80.948 Base-Backbone interact. energy: -0.699 local terms energy: -84.349337 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -13.870 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -404.908380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.908380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.908380 (E_RNA) where: Base-Base interactions energy: -272.048 where: short stacking energy: -133.307 Base-Backbone interact. energy: -0.526 local terms energy: -132.334030 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.000 (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: 74 Temperature: 0.950000 Total energy: -405.381302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.381302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.468286 (E_RNA) where: Base-Base interactions energy: -274.668 where: short stacking energy: -130.789 Base-Backbone interact. energy: -0.282 local terms energy: -130.518081 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -37.359 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: 74 Temperature: 1.000000 Total energy: -402.318349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.318349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.332350 (E_RNA) where: Base-Base interactions energy: -269.418 where: short stacking energy: -131.903 Base-Backbone interact. energy: -1.315 local terms energy: -131.599368 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -373.386525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.386525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.513784 (E_RNA) where: Base-Base interactions energy: -246.212 where: short stacking energy: -119.297 Base-Backbone interact. energy: -0.359 local terms energy: -126.942886 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -32.829 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -335.018358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.018358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.132110 (E_RNA) where: Base-Base interactions energy: -224.960 where: short stacking energy: -103.132 Base-Backbone interact. energy: -0.752 local terms energy: -109.420567 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -25.153 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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -365.400523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.400523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.445339 (E_RNA) where: Base-Base interactions energy: -240.950 where: short stacking energy: -120.119 Base-Backbone interact. energy: -0.127 local terms energy: -124.367769 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -30.489 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: 74 Temperature: 1.200000 Total energy: -326.515132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.515132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.042649 (E_RNA) where: Base-Base interactions energy: -222.271 where: short stacking energy: -93.705 Base-Backbone interact. energy: 0.772 local terms energy: -105.543080 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -244.157815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.157815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.521841 (E_RNA) where: Base-Base interactions energy: -152.252 where: short stacking energy: -87.581 Base-Backbone interact. energy: 2.366 local terms energy: -94.635913 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -264.317678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.317678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.753193 (E_RNA) where: Base-Base interactions energy: -174.894 where: short stacking energy: -87.137 Base-Backbone interact. energy: -0.200 local terms energy: -89.658911 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -275.542451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.542451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.348366 (E_RNA) where: Base-Base interactions energy: -179.176 where: short stacking energy: -91.315 Base-Backbone interact. energy: 0.236 local terms energy: -97.407832 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -404.812964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.812964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.942812 (E_RNA) where: Base-Base interactions energy: -263.940 where: short stacking energy: -135.704 Base-Backbone interact. energy: -0.036 local terms energy: -140.966972 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -400.738299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.738299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.804144 (E_RNA) where: Base-Base interactions energy: -259.492 where: short stacking energy: -126.903 Base-Backbone interact. energy: -0.653 local terms energy: -140.659171 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -38.829 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: 75 Temperature: 1.000000 Total energy: -373.999109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.999109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.005267 (E_RNA) where: Base-Base interactions energy: -249.602 where: short stacking energy: -137.311 Base-Backbone interact. energy: -0.050 local terms energy: -124.353181 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -32.664 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: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -393.988615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.988615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.033610 (E_RNA) where: Base-Base interactions energy: -261.645 where: short stacking energy: -124.499 Base-Backbone interact. energy: -2.123 local terms energy: -130.265016 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -37.753 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: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -346.683779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.683779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.729329 (E_RNA) where: Base-Base interactions energy: -235.043 where: short stacking energy: -111.228 Base-Backbone interact. energy: -0.217 local terms energy: -111.469284 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -29.767 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: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -338.660566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.660566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.812659 (E_RNA) where: Base-Base interactions energy: -225.732 where: short stacking energy: -108.648 Base-Backbone interact. energy: -0.012 local terms energy: -113.068881 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -375.318235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.318235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.384830 (E_RNA) where: Base-Base interactions energy: -246.895 where: short stacking energy: -126.231 Base-Backbone interact. energy: -0.287 local terms energy: -128.202738 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -37.984 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: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -275.473646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.473646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.702302 (E_RNA) where: Base-Base interactions energy: -180.472 where: short stacking energy: -87.754 Base-Backbone interact. energy: -0.994 local terms energy: -94.237066 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -286.926255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.926255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.996695 (E_RNA) where: Base-Base interactions energy: -191.343 where: short stacking energy: -90.887 Base-Backbone interact. energy: 1.037 local terms energy: -96.690665 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -20.894 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -299.260888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.260888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.381861 (E_RNA) where: Base-Base interactions energy: -196.121 where: short stacking energy: -90.710 Base-Backbone interact. energy: -0.455 local terms energy: -102.805851 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -24.730 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -403.126985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.126985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.184715 (E_RNA) where: Base-Base interactions energy: -266.349 where: short stacking energy: -124.837 Base-Backbone interact. energy: -0.765 local terms energy: -136.070235 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -37.155 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: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -396.727165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.727165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.843896 (E_RNA) where: Base-Base interactions energy: -264.047 where: short stacking energy: -130.376 Base-Backbone interact. energy: -0.065 local terms energy: -132.732078 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -395.224065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.224065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.522775 (E_RNA) where: Base-Base interactions energy: -263.876 where: short stacking energy: -119.128 Base-Backbone interact. energy: -1.117 local terms energy: -130.529536 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -359.988297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.988297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.186994 (E_RNA) where: Base-Base interactions energy: -234.797 where: short stacking energy: -113.073 Base-Backbone interact. energy: -0.557 local terms energy: -124.833525 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -32.213 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: 76 Temperature: 1.100000 Total energy: -358.144963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.144963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.365792 (E_RNA) where: Base-Base interactions energy: -244.636 where: short stacking energy: -117.831 Base-Backbone interact. energy: -0.018 local terms energy: -113.711786 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -332.994172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.994172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.146324 (E_RNA) where: Base-Base interactions energy: -229.450 where: short stacking energy: -102.885 Base-Backbone interact. energy: -1.335 local terms energy: -102.361256 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -347.954795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.954795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.207123 (E_RNA) where: Base-Base interactions energy: -233.630 where: short stacking energy: -108.798 Base-Backbone interact. energy: 0.034 local terms energy: -114.610845 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -29.797 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: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -284.593635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.593635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.636075 (E_RNA) where: Base-Base interactions energy: -189.234 where: short stacking energy: -91.610 Base-Backbone interact. energy: -0.541 local terms energy: -94.861181 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -21.134 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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -280.661579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.661579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.742406 (E_RNA) where: Base-Base interactions energy: -177.200 where: short stacking energy: -80.881 Base-Backbone interact. energy: 0.658 local terms energy: -104.200012 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -21.257 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: 76 Temperature: 1.350000 Total energy: -300.890499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.890499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.975909 (E_RNA) where: Base-Base interactions energy: -200.692 where: short stacking energy: -98.810 Base-Backbone interact. energy: -0.101 local terms energy: -100.182417 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -25.813 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: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -424.851289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.851289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.851289 (E_RNA) where: Base-Base interactions energy: -280.418 where: short stacking energy: -138.394 Base-Backbone interact. energy: -0.461 local terms energy: -143.972063 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 0.950000 Total energy: -403.273860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.273860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.273860 (E_RNA) where: Base-Base interactions energy: -271.647 where: short stacking energy: -118.984 Base-Backbone interact. energy: -0.395 local terms energy: -131.232284 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -396.221628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.221628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.222895 (E_RNA) where: Base-Base interactions energy: -265.205 where: short stacking energy: -131.208 Base-Backbone interact. energy: -0.158 local terms energy: -130.860267 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -37.831 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: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -370.087135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.087135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.088031 (E_RNA) where: Base-Base interactions energy: -242.273 where: short stacking energy: -114.766 Base-Backbone interact. energy: -0.827 local terms energy: -126.987561 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -35.189 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: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -358.362985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.362985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.480890 (E_RNA) where: Base-Base interactions energy: -232.637 where: short stacking energy: -103.137 Base-Backbone interact. energy: -0.291 local terms energy: -125.552700 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -29.601 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: 77 Temperature: 1.150000 Total energy: -352.109280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.109280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.222578 (E_RNA) where: Base-Base interactions energy: -244.862 where: short stacking energy: -109.666 Base-Backbone interact. energy: -0.162 local terms energy: -107.198628 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -31.276 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -333.677753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.677753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.032028 (E_RNA) where: Base-Base interactions energy: -222.755 where: short stacking energy: -108.532 Base-Backbone interact. energy: -0.089 local terms energy: -111.188286 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -30.563 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: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -274.734978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.734978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.954167 (E_RNA) where: Base-Base interactions energy: -174.156 where: short stacking energy: -84.608 Base-Backbone interact. energy: -0.817 local terms energy: -99.981372 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -292.752955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.752955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.067321 (E_RNA) where: Base-Base interactions energy: -183.918 where: short stacking energy: -86.330 Base-Backbone interact. energy: -0.643 local terms energy: -108.505789 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -291.887720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.887720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.255127 (E_RNA) where: Base-Base interactions energy: -200.608 where: short stacking energy: -92.596 Base-Backbone interact. energy: -1.261 local terms energy: -90.385753 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -415.989855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.989855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.989855 (E_RNA) where: Base-Base interactions energy: -280.441 where: short stacking energy: -137.319 Base-Backbone interact. energy: 0.595 local terms energy: -136.144163 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.000 (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: 78 Temperature: 0.950000 Total energy: -399.769594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.769594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.897825 (E_RNA) where: Base-Base interactions energy: -263.531 where: short stacking energy: -124.065 Base-Backbone interact. energy: -0.360 local terms energy: -136.006883 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -38.803 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: 78 Temperature: 1.000000 Total energy: -402.014264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.014264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.144795 (E_RNA) where: Base-Base interactions energy: -262.465 where: short stacking energy: -125.043 Base-Backbone interact. energy: -0.080 local terms energy: -139.599740 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -42.401 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: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -385.705658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.705658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.148395 (E_RNA) where: Base-Base interactions energy: -264.025 where: short stacking energy: -130.875 Base-Backbone interact. energy: -0.317 local terms energy: -121.806305 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -346.564692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.564692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.591029 (E_RNA) where: Base-Base interactions energy: -228.605 where: short stacking energy: -113.421 Base-Backbone interact. energy: -0.200 local terms energy: -117.785319 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -32.852 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: 78 Temperature: 1.150000 Total energy: -351.617468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.617468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.746983 (E_RNA) where: Base-Base interactions energy: -232.451 where: short stacking energy: -99.997 Base-Backbone interact. energy: -0.095 local terms energy: -119.201532 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -29.946 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: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -321.551088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.551088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.661550 (E_RNA) where: Base-Base interactions energy: -206.697 where: short stacking energy: -93.841 Base-Backbone interact. energy: -0.742 local terms energy: -114.222380 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -24.335 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: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -317.799866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.799866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.855771 (E_RNA) where: Base-Base interactions energy: -210.820 where: short stacking energy: -101.675 Base-Backbone interact. energy: 0.685 local terms energy: -107.721349 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -28.403 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: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -287.579336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.579336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.625950 (E_RNA) where: Base-Base interactions energy: -192.025 where: short stacking energy: -92.808 Base-Backbone interact. energy: -0.243 local terms energy: -95.358274 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -21.400 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: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -290.047158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.047158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.188601 (E_RNA) where: Base-Base interactions energy: -196.574 where: short stacking energy: -84.037 Base-Backbone interact. energy: -0.121 local terms energy: -93.493401 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -19.811 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -405.717942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.717942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.948562 (E_RNA) where: Base-Base interactions energy: -269.174 where: short stacking energy: -130.994 Base-Backbone interact. energy: -0.474 local terms energy: -136.300400 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -392.562489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.562489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.583919 (E_RNA) where: Base-Base interactions energy: -265.753 where: short stacking energy: -124.055 Base-Backbone interact. energy: -1.290 local terms energy: -125.541588 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -35.730 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: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -397.227763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.227763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.240572 (E_RNA) where: Base-Base interactions energy: -266.129 where: short stacking energy: -132.290 Base-Backbone interact. energy: -0.056 local terms energy: -131.054873 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -40.820 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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -381.196132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.196132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.302017 (E_RNA) where: Base-Base interactions energy: -252.861 where: short stacking energy: -121.156 Base-Backbone interact. energy: -0.035 local terms energy: -128.406500 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -36.118 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -376.460907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.460907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.558828 (E_RNA) where: Base-Base interactions energy: -247.922 where: short stacking energy: -122.525 Base-Backbone interact. energy: -0.740 local terms energy: -127.896236 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -346.304519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.304519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.449828 (E_RNA) where: Base-Base interactions energy: -237.370 where: short stacking energy: -106.869 Base-Backbone interact. energy: -0.741 local terms energy: -108.338887 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -329.691680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.691680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.753297 (E_RNA) where: Base-Base interactions energy: -215.461 where: short stacking energy: -110.758 Base-Backbone interact. energy: -0.290 local terms energy: -114.002575 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -30.885 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: 79 Temperature: 1.250000 Total energy: -310.494148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.494148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.679873 (E_RNA) where: Base-Base interactions energy: -214.323 where: short stacking energy: -101.967 Base-Backbone interact. energy: -0.162 local terms energy: -96.194351 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -25.610 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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -296.520456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.520456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.725205 (E_RNA) where: Base-Base interactions energy: -192.049 where: short stacking energy: -92.347 Base-Backbone interact. energy: -0.874 local terms energy: -103.802289 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -22.045 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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -251.630033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.630033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.945033 (E_RNA) where: Base-Base interactions energy: -170.685 where: short stacking energy: -76.679 Base-Backbone interact. energy: -0.169 local terms energy: -81.091244 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -13.891 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -404.771664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.771664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.783916 (E_RNA) where: Base-Base interactions energy: -267.571 where: short stacking energy: -127.475 Base-Backbone interact. energy: -0.236 local terms energy: -136.977321 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -36.104 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: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -401.313123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.313123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.381772 (E_RNA) where: Base-Base interactions energy: -263.267 where: short stacking energy: -123.847 Base-Backbone interact. energy: -0.026 local terms energy: -138.089086 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -39.946 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: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -396.565390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.565390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.583258 (E_RNA) where: Base-Base interactions energy: -269.240 where: short stacking energy: -129.283 Base-Backbone interact. energy: 0.251 local terms energy: -127.594885 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -39.850 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: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -387.465084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.465084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.526469 (E_RNA) where: Base-Base interactions energy: -260.461 where: short stacking energy: -118.817 Base-Backbone interact. energy: -0.058 local terms energy: -127.006765 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -35.853 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: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -386.960561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.960561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.005272 (E_RNA) where: Base-Base interactions energy: -260.366 where: short stacking energy: -121.798 Base-Backbone interact. energy: -0.290 local terms energy: -126.348994 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -369.903269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.903269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.939894 (E_RNA) where: Base-Base interactions energy: -247.557 where: short stacking energy: -122.930 Base-Backbone interact. energy: -0.213 local terms energy: -122.170551 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -35.408 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: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -335.895065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.895065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.015272 (E_RNA) where: Base-Base interactions energy: -216.537 where: short stacking energy: -106.377 Base-Backbone interact. energy: -0.408 local terms energy: -119.070180 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -33.364 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: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -299.661955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.661955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.853180 (E_RNA) where: Base-Base interactions energy: -191.336 where: short stacking energy: -93.841 Base-Backbone interact. energy: -0.012 local terms energy: -108.504900 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -279.439890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.439890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.939987 (E_RNA) where: Base-Base interactions energy: -186.454 where: short stacking energy: -90.191 Base-Backbone interact. energy: -0.229 local terms energy: -93.257141 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -274.091268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.091268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.302014 (E_RNA) where: Base-Base interactions energy: -176.523 where: short stacking energy: -86.510 Base-Backbone interact. energy: -0.588 local terms energy: -97.191401 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -26.559 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: 81 Temperature: 0.900000 Total energy: -408.271821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.271821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.294677 (E_RNA) where: Base-Base interactions energy: -272.511 where: short stacking energy: -138.169 Base-Backbone interact. energy: -0.809 local terms energy: -134.974347 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -40.860 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: 81 Temperature: 0.950000 Total energy: -410.836328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.836328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.991510 (E_RNA) where: Base-Base interactions energy: -284.558 where: short stacking energy: -121.424 Base-Backbone interact. energy: 1.057 local terms energy: -127.490575 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -379.894442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.894442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.904577 (E_RNA) where: Base-Base interactions energy: -253.023 where: short stacking energy: -126.485 Base-Backbone interact. energy: -0.988 local terms energy: -125.893868 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -36.530 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: 81 Temperature: 1.050000 Total energy: -386.711312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.711312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.791075 (E_RNA) where: Base-Base interactions energy: -266.946 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.438 local terms energy: -119.406868 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -34.945 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: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -371.029973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.029973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.066470 (E_RNA) where: Base-Base interactions energy: -248.055 where: short stacking energy: -116.780 Base-Backbone interact. energy: -0.838 local terms energy: -122.173804 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -36.637 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: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -347.849154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.849154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.920653 (E_RNA) where: Base-Base interactions energy: -233.769 where: short stacking energy: -111.711 Base-Backbone interact. energy: -0.024 local terms energy: -114.127908 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -319.376168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.376168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.653753 (E_RNA) where: Base-Base interactions energy: -216.982 where: short stacking energy: -99.355 Base-Backbone interact. energy: -0.146 local terms energy: -102.525579 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -275.968811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.968811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.032478 (E_RNA) where: Base-Base interactions energy: -176.651 where: short stacking energy: -70.219 Base-Backbone interact. energy: -0.114 local terms energy: -99.267633 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -14.956 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: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -289.354607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.354607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.409869 (E_RNA) where: Base-Base interactions energy: -184.815 where: short stacking energy: -93.825 Base-Backbone interact. energy: -0.275 local terms energy: -104.319887 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -23.173 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: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -283.102257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.102257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.141925 (E_RNA) where: Base-Base interactions energy: -171.437 where: short stacking energy: -84.465 Base-Backbone interact. energy: 0.040 local terms energy: -111.744795 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -22.959 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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -407.394396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.394396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.458125 (E_RNA) where: Base-Base interactions energy: -279.176 where: short stacking energy: -140.516 Base-Backbone interact. energy: -0.000 local terms energy: -128.282112 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -39.295 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: 82 Temperature: 0.950000 Total energy: -400.113542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.113542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.125701 (E_RNA) where: Base-Base interactions energy: -269.057 where: short stacking energy: -121.443 Base-Backbone interact. energy: -0.369 local terms energy: -130.699897 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -37.705 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: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -393.775903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.775903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.802281 (E_RNA) where: Base-Base interactions energy: -267.734 where: short stacking energy: -132.834 Base-Backbone interact. energy: 0.003 local terms energy: -126.071017 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -36.201 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: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -376.062609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.062609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.135723 (E_RNA) where: Base-Base interactions energy: -254.524 where: short stacking energy: -123.743 Base-Backbone interact. energy: -0.029 local terms energy: -121.581995 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -35.671 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: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -362.216403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.216403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.271274 (E_RNA) where: Base-Base interactions energy: -250.312 where: short stacking energy: -121.662 Base-Backbone interact. energy: -0.266 local terms energy: -111.693381 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -32.793 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: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -350.339832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.339832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.654199 (E_RNA) where: Base-Base interactions energy: -237.748 where: short stacking energy: -108.851 Base-Backbone interact. energy: -0.837 local terms energy: -112.069161 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -31.292 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: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -314.099512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.099512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.168660 (E_RNA) where: Base-Base interactions energy: -204.646 where: short stacking energy: -100.712 Base-Backbone interact. energy: -0.071 local terms energy: -109.451818 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -24.683 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: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -322.943321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.943321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.943321 (E_RNA) where: Base-Base interactions energy: -209.060 where: short stacking energy: -109.514 Base-Backbone interact. energy: -0.037 local terms energy: -113.846924 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (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: 82 Temperature: 1.300000 Total energy: -275.710794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.710794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.774629 (E_RNA) where: Base-Base interactions energy: -181.194 where: short stacking energy: -82.037 Base-Backbone interact. energy: -0.306 local terms energy: -94.275491 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -269.021601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.021601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.041254 (E_RNA) where: Base-Base interactions energy: -176.411 where: short stacking energy: -76.683 Base-Backbone interact. energy: -2.452 local terms energy: -90.178510 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -20.223 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: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -407.950591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.950591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.980663 (E_RNA) where: Base-Base interactions energy: -277.453 where: short stacking energy: -134.557 Base-Backbone interact. energy: -0.750 local terms energy: -129.777840 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -37.270 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -402.391518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.391518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.426657 (E_RNA) where: Base-Base interactions energy: -271.969 where: short stacking energy: -127.756 Base-Backbone interact. energy: -1.191 local terms energy: -129.265994 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -394.088293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.088293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.123204 (E_RNA) where: Base-Base interactions energy: -273.911 where: short stacking energy: -138.163 Base-Backbone interact. energy: 0.686 local terms energy: -120.898219 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -41.051 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: 83 Temperature: 1.050000 Total energy: -380.514782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.514782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.522909 (E_RNA) where: Base-Base interactions energy: -264.719 where: short stacking energy: -121.469 Base-Backbone interact. energy: -0.771 local terms energy: -115.033361 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -33.218 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: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -349.353705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.353705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.791786 (E_RNA) where: Base-Base interactions energy: -227.969 where: short stacking energy: -115.251 Base-Backbone interact. energy: -0.619 local terms energy: -121.203100 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -33.010 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: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -331.014180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.014180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.103113 (E_RNA) where: Base-Base interactions energy: -228.410 where: short stacking energy: -103.532 Base-Backbone interact. energy: -0.245 local terms energy: -102.448343 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -308.681294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.681294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.732166 (E_RNA) where: Base-Base interactions energy: -203.220 where: short stacking energy: -106.061 Base-Backbone interact. energy: -0.583 local terms energy: -104.929578 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -28.023 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: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -342.128957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.128957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.323964 (E_RNA) where: Base-Base interactions energy: -221.419 where: short stacking energy: -106.895 Base-Backbone interact. energy: -0.141 local terms energy: -120.764591 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -34.797 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: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -270.862374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.862374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.976278 (E_RNA) where: Base-Base interactions energy: -170.743 where: short stacking energy: -81.505 Base-Backbone interact. energy: -0.262 local terms energy: -99.971801 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -266.338176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.338176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.725625 (E_RNA) where: Base-Base interactions energy: -182.820 where: short stacking energy: -90.758 Base-Backbone interact. energy: -0.118 local terms energy: -83.787682 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -404.453397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.453397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.466730 (E_RNA) where: Base-Base interactions energy: -275.671 where: short stacking energy: -135.385 Base-Backbone interact. energy: -0.292 local terms energy: -128.504425 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -38.284 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: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -410.556569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.556569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.621462 (E_RNA) where: Base-Base interactions energy: -282.762 where: short stacking energy: -134.142 Base-Backbone interact. energy: -0.043 local terms energy: -127.816037 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -40.792 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: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -395.480327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.480327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.680490 (E_RNA) where: Base-Base interactions energy: -271.548 where: short stacking energy: -126.871 Base-Backbone interact. energy: -0.739 local terms energy: -123.393168 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -391.475710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.475710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.698817 (E_RNA) where: Base-Base interactions energy: -255.101 where: short stacking energy: -119.136 Base-Backbone interact. energy: -0.064 local terms energy: -136.534504 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -364.378279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.378279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.447909 (E_RNA) where: Base-Base interactions energy: -239.764 where: short stacking energy: -119.292 Base-Backbone interact. energy: -0.208 local terms energy: -124.476508 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -37.556 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: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -321.310789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.310789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.339963 (E_RNA) where: Base-Base interactions energy: -209.978 where: short stacking energy: -106.601 Base-Backbone interact. energy: -0.564 local terms energy: -110.797584 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -27.659 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: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -315.626023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.626023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.696023 (E_RNA) where: Base-Base interactions energy: -211.406 where: short stacking energy: -98.985 Base-Backbone interact. energy: -0.362 local terms energy: -103.927219 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -28.836 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: 84 Temperature: 1.250000 Total energy: -311.199356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.199356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.330579 (E_RNA) where: Base-Base interactions energy: -194.686 where: short stacking energy: -96.660 Base-Backbone interact. energy: -0.212 local terms energy: -116.431909 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -26.657 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: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -278.339496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.339496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.452664 (E_RNA) where: Base-Base interactions energy: -188.864 where: short stacking energy: -82.798 Base-Backbone interact. energy: -0.494 local terms energy: -89.094830 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -15.579 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: 84 Temperature: 1.350000 Total energy: -267.799357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.799357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.906661 (E_RNA) where: Base-Base interactions energy: -177.986 where: short stacking energy: -80.010 Base-Backbone interact. energy: -0.107 local terms energy: -89.813328 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -16.996 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: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -410.088095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.088095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.129715 (E_RNA) where: Base-Base interactions energy: -280.726 where: short stacking energy: -139.598 Base-Backbone interact. energy: -0.497 local terms energy: -128.906194 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -39.177 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: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -403.984950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.984950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.991034 (E_RNA) where: Base-Base interactions energy: -268.807 where: short stacking energy: -123.399 Base-Backbone interact. energy: -0.303 local terms energy: -134.881392 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -37.597 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: 85 Temperature: 1.000000 Total energy: -391.101827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.101827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.101827 (E_RNA) where: Base-Base interactions energy: -258.640 where: short stacking energy: -124.955 Base-Backbone interact. energy: -0.155 local terms energy: -132.307223 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 1.050000 Total energy: -384.317142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.317142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.338269 (E_RNA) where: Base-Base interactions energy: -254.086 where: short stacking energy: -117.095 Base-Backbone interact. energy: -0.077 local terms energy: -130.175082 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -36.995 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: 85 Temperature: 1.100000 Total energy: -374.616950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.616950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.644209 (E_RNA) where: Base-Base interactions energy: -252.542 where: short stacking energy: -113.412 Base-Backbone interact. energy: -0.101 local terms energy: -122.000850 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -35.439 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: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -336.999335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.999335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.221086 (E_RNA) where: Base-Base interactions energy: -223.773 where: short stacking energy: -99.167 Base-Backbone interact. energy: -0.398 local terms energy: -113.049417 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -328.332589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.332589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.334294 (E_RNA) where: Base-Base interactions energy: -217.490 where: short stacking energy: -101.701 Base-Backbone interact. energy: -0.214 local terms energy: -110.630447 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -25.711 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: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -295.375075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.375075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.763915 (E_RNA) where: Base-Base interactions energy: -195.739 where: short stacking energy: -97.713 Base-Backbone interact. energy: -0.547 local terms energy: -99.477813 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -258.051004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.051004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.498053 (E_RNA) where: Base-Base interactions energy: -171.348 where: short stacking energy: -76.734 Base-Backbone interact. energy: -1.526 local terms energy: -85.624316 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -15.384 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -258.789119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.789119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.868401 (E_RNA) where: Base-Base interactions energy: -172.420 where: short stacking energy: -69.412 Base-Backbone interact. energy: 0.766 local terms energy: -87.213974 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -13.771 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: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -401.579711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.579711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.758165 (E_RNA) where: Base-Base interactions energy: -270.663 where: short stacking energy: -121.649 Base-Backbone interact. energy: -0.102 local terms energy: -130.992994 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -37.653 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: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -410.444695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.444695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.494727 (E_RNA) where: Base-Base interactions energy: -272.592 where: short stacking energy: -136.730 Base-Backbone interact. energy: -1.578 local terms energy: -136.324917 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -41.134 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: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -376.844042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.844042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.910073 (E_RNA) where: Base-Base interactions energy: -244.979 where: short stacking energy: -116.825 Base-Backbone interact. energy: -3.424 local terms energy: -128.507344 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -367.177732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.177732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.341988 (E_RNA) where: Base-Base interactions energy: -243.815 where: short stacking energy: -118.030 Base-Backbone interact. energy: -0.098 local terms energy: -123.428724 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -33.755 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: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -361.337296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.337296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.519071 (E_RNA) where: Base-Base interactions energy: -252.038 where: short stacking energy: -112.823 Base-Backbone interact. energy: -0.686 local terms energy: -108.795058 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -353.678981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.678981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.093592 (E_RNA) where: Base-Base interactions energy: -230.946 where: short stacking energy: -105.761 Base-Backbone interact. energy: -0.346 local terms energy: -122.801401 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -343.189029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.189029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.283179 (E_RNA) where: Base-Base interactions energy: -224.150 where: short stacking energy: -105.792 Base-Backbone interact. energy: -0.001 local terms energy: -119.131330 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -32.975 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: 86 Temperature: 1.250000 Total energy: -303.709544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.709544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.856672 (E_RNA) where: Base-Base interactions energy: -211.219 where: short stacking energy: -111.748 Base-Backbone interact. energy: -0.045 local terms energy: -92.593411 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -27.115 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: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -289.048941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.048941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.704819 (E_RNA) where: Base-Base interactions energy: -187.131 where: short stacking energy: -91.679 Base-Backbone interact. energy: -1.217 local terms energy: -101.356909 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -284.588649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.588649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.678153 (E_RNA) where: Base-Base interactions energy: -200.325 where: short stacking energy: -93.878 Base-Backbone interact. energy: -0.171 local terms energy: -84.182124 where: bonds (distance) C4'-P energy: -10.327 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -26.134 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: 87 Temperature: 0.900000 Total energy: -405.087865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.087865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.106628 (E_RNA) where: Base-Base interactions energy: -270.658 where: short stacking energy: -135.063 Base-Backbone interact. energy: 0.618 local terms energy: -135.066238 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -36.709 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: 87 Temperature: 0.950000 Total energy: -397.081483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.081483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.305557 (E_RNA) where: Base-Base interactions energy: -261.575 where: short stacking energy: -124.010 Base-Backbone interact. energy: -0.551 local terms energy: -135.180243 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -402.438477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.438477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.597536 (E_RNA) where: Base-Base interactions energy: -270.372 where: short stacking energy: -134.676 Base-Backbone interact. energy: -0.617 local terms energy: -131.608988 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -361.663906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.663906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.663906 (E_RNA) where: Base-Base interactions energy: -239.859 where: short stacking energy: -115.681 Base-Backbone interact. energy: -0.265 local terms energy: -121.539878 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 1.100000 Total energy: -378.006958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.006958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.127322 (E_RNA) where: Base-Base interactions energy: -255.798 where: short stacking energy: -123.964 Base-Backbone interact. energy: -0.909 local terms energy: -121.420097 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -36.453 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: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -334.610097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.610097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.766904 (E_RNA) where: Base-Base interactions energy: -221.599 where: short stacking energy: -111.519 Base-Backbone interact. energy: -0.458 local terms energy: -112.710559 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -33.087 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: 87 Temperature: 1.200000 Total energy: -353.434007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.434007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.444165 (E_RNA) where: Base-Base interactions energy: -238.495 where: short stacking energy: -110.519 Base-Backbone interact. energy: -0.261 local terms energy: -114.688652 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -27.487 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -294.692311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.692311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.861292 (E_RNA) where: Base-Base interactions energy: -195.692 where: short stacking energy: -98.448 Base-Backbone interact. energy: 0.746 local terms energy: -99.915158 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -19.974 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -267.121470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.121470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.719884 (E_RNA) where: Base-Base interactions energy: -179.859 where: short stacking energy: -82.453 Base-Backbone interact. energy: -1.044 local terms energy: -86.817714 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -17.859 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -264.015335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.015335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.160040 (E_RNA) where: Base-Base interactions energy: -172.006 where: short stacking energy: -78.551 Base-Backbone interact. energy: -0.214 local terms energy: -91.940191 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -18.545 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: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -405.605917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.605917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.656708 (E_RNA) where: Base-Base interactions energy: -269.795 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.926 local terms energy: -134.934978 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -40.131 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: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -385.455140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.455140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.458125 (E_RNA) where: Base-Base interactions energy: -258.895 where: short stacking energy: -114.275 Base-Backbone interact. energy: 0.113 local terms energy: -126.675780 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -388.197042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.197042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.245456 (E_RNA) where: Base-Base interactions energy: -252.039 where: short stacking energy: -128.465 Base-Backbone interact. energy: -0.279 local terms energy: -135.926806 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -37.925 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: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -372.026594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.026594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.081820 (E_RNA) where: Base-Base interactions energy: -249.926 where: short stacking energy: -124.871 Base-Backbone interact. energy: 0.307 local terms energy: -122.462462 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -31.285 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: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -350.332884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.332884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.381950 (E_RNA) where: Base-Base interactions energy: -234.930 where: short stacking energy: -117.424 Base-Backbone interact. energy: -0.072 local terms energy: -115.380079 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -31.739 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: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -323.508268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.508268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.616787 (E_RNA) where: Base-Base interactions energy: -220.139 where: short stacking energy: -105.041 Base-Backbone interact. energy: 0.723 local terms energy: -104.200061 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -25.716 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: 88 Temperature: 1.200000 Total energy: -344.971979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.971979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.204163 (E_RNA) where: Base-Base interactions energy: -242.216 where: short stacking energy: -116.315 Base-Backbone interact. energy: 2.671 local terms energy: -105.659354 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -302.431175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.431175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.525485 (E_RNA) where: Base-Base interactions energy: -205.103 where: short stacking energy: -100.090 Base-Backbone interact. energy: -0.130 local terms energy: -97.291966 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -23.258 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: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -306.509469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.509469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.677815 (E_RNA) where: Base-Base interactions energy: -206.009 where: short stacking energy: -101.005 Base-Backbone interact. energy: -0.420 local terms energy: -100.249086 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -26.417 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: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -287.925895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.925895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.992000 (E_RNA) where: Base-Base interactions energy: -195.116 where: short stacking energy: -89.284 Base-Backbone interact. energy: -0.788 local terms energy: -92.088232 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -402.245753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.245753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.299772 (E_RNA) where: Base-Base interactions energy: -269.532 where: short stacking energy: -122.543 Base-Backbone interact. energy: -0.568 local terms energy: -132.199473 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -37.993 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: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -400.666096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.666096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.759533 (E_RNA) where: Base-Base interactions energy: -273.248 where: short stacking energy: -133.893 Base-Backbone interact. energy: -0.681 local terms energy: -126.831114 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -39.240 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: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -393.093883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.093883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.122071 (E_RNA) where: Base-Base interactions energy: -268.437 where: short stacking energy: -129.549 Base-Backbone interact. energy: -0.280 local terms energy: -124.405351 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -35.091 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: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -354.626316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.626316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.643528 (E_RNA) where: Base-Base interactions energy: -243.657 where: short stacking energy: -110.718 Base-Backbone interact. energy: -0.290 local terms energy: -110.696500 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -31.488 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: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -374.623742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.623742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.667523 (E_RNA) where: Base-Base interactions energy: -260.750 where: short stacking energy: -127.858 Base-Backbone interact. energy: -0.790 local terms energy: -113.127280 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -34.120 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: 89 Temperature: 1.150000 Total energy: -331.911527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.911527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.937077 (E_RNA) where: Base-Base interactions energy: -216.970 where: short stacking energy: -104.143 Base-Backbone interact. energy: -0.472 local terms energy: -114.495258 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -24.641 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: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -317.769296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.769296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.816048 (E_RNA) where: Base-Base interactions energy: -218.813 where: short stacking energy: -106.057 Base-Backbone interact. energy: -0.126 local terms energy: -98.877372 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -28.710 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: 89 Temperature: 1.250000 Total energy: -282.665397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.665397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.997935 (E_RNA) where: Base-Base interactions energy: -175.589 where: short stacking energy: -77.563 Base-Backbone interact. energy: -1.693 local terms energy: -105.715997 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -14.868 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: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -301.875018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.875018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.924689 (E_RNA) where: Base-Base interactions energy: -211.944 where: short stacking energy: -90.472 Base-Backbone interact. energy: -0.409 local terms energy: -89.571300 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -16.552 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: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -252.191428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.191428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.308539 (E_RNA) where: Base-Base interactions energy: -171.490 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.388 local terms energy: -80.430730 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -18.469 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: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -405.102117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.102117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.248174 (E_RNA) where: Base-Base interactions energy: -277.848 where: short stacking energy: -132.996 Base-Backbone interact. energy: -1.648 local terms energy: -125.752280 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -36.365 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: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -396.772251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.772251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.930767 (E_RNA) where: Base-Base interactions energy: -269.064 where: short stacking energy: -123.119 Base-Backbone interact. energy: -0.295 local terms energy: -127.571268 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -396.064318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.064318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.079810 (E_RNA) where: Base-Base interactions energy: -267.437 where: short stacking energy: -133.739 Base-Backbone interact. energy: -0.073 local terms energy: -128.568942 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -38.084 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: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -350.615435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.615435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.653862 (E_RNA) where: Base-Base interactions energy: -225.891 where: short stacking energy: -109.260 Base-Backbone interact. energy: -0.164 local terms energy: -124.599208 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -30.779 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: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -369.519546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.519546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.714441 (E_RNA) where: Base-Base interactions energy: -254.229 where: short stacking energy: -121.254 Base-Backbone interact. energy: -0.010 local terms energy: -115.475395 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -34.779 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: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -317.783949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.783949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.009714 (E_RNA) where: Base-Base interactions energy: -202.505 where: short stacking energy: -107.128 Base-Backbone interact. energy: -0.642 local terms energy: -114.861945 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -31.918 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: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -323.139667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.139667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.214859 (E_RNA) where: Base-Base interactions energy: -212.894 where: short stacking energy: -103.368 Base-Backbone interact. energy: -0.030 local terms energy: -110.291389 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -26.103 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: 90 Temperature: 1.250000 Total energy: -284.024252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.024252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.181849 (E_RNA) where: Base-Base interactions energy: -185.888 where: short stacking energy: -92.802 Base-Backbone interact. energy: -0.331 local terms energy: -97.962426 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -19.239 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: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -302.697537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.697537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.789496 (E_RNA) where: Base-Base interactions energy: -195.694 where: short stacking energy: -85.141 Base-Backbone interact. energy: -0.128 local terms energy: -106.967139 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -20.486 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: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -250.420953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.420953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.494459 (E_RNA) where: Base-Base interactions energy: -168.631 where: short stacking energy: -81.104 Base-Backbone interact. energy: 1.181 local terms energy: -83.044184 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -20.489 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: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -406.739303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.739303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.767481 (E_RNA) where: Base-Base interactions energy: -273.784 where: short stacking energy: -138.406 Base-Backbone interact. energy: -0.668 local terms energy: -132.315409 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -37.014 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -396.315877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.315877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.560894 (E_RNA) where: Base-Base interactions energy: -267.939 where: short stacking energy: -126.844 Base-Backbone interact. energy: 0.961 local terms energy: -129.582539 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -37.977 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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -381.863151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.863151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.035745 (E_RNA) where: Base-Base interactions energy: -256.025 where: short stacking energy: -127.343 Base-Backbone interact. energy: -0.016 local terms energy: -125.994640 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -363.711613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.711613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.749681 (E_RNA) where: Base-Base interactions energy: -241.076 where: short stacking energy: -123.008 Base-Backbone interact. energy: -0.190 local terms energy: -122.483778 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -35.928 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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -368.459438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.459438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.504217 (E_RNA) where: Base-Base interactions energy: -243.080 where: short stacking energy: -108.684 Base-Backbone interact. energy: -0.675 local terms energy: -124.749908 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -33.364 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: 91 Temperature: 1.150000 Total energy: -353.507215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.507215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.574167 (E_RNA) where: Base-Base interactions energy: -248.296 where: short stacking energy: -112.271 Base-Backbone interact. energy: -0.197 local terms energy: -105.081837 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -30.545 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: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -317.703659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.703659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.970375 (E_RNA) where: Base-Base interactions energy: -203.724 where: short stacking energy: -107.673 Base-Backbone interact. energy: -0.448 local terms energy: -113.798664 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -301.236049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.236049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.240333 (E_RNA) where: Base-Base interactions energy: -199.655 where: short stacking energy: -90.741 Base-Backbone interact. energy: -0.395 local terms energy: -101.191079 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -26.700 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: 91 Temperature: 1.300000 Total energy: -295.716294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.716294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.952669 (E_RNA) where: Base-Base interactions energy: -188.490 where: short stacking energy: -91.066 Base-Backbone interact. energy: -1.028 local terms energy: -106.434807 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -252.403994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.403994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.587586 (E_RNA) where: Base-Base interactions energy: -171.675 where: short stacking energy: -85.861 Base-Backbone interact. energy: 0.092 local terms energy: -81.004681 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -401.804900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.804900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.862413 (E_RNA) where: Base-Base interactions energy: -270.252 where: short stacking energy: -128.477 Base-Backbone interact. energy: -1.144 local terms energy: -130.466234 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -35.405 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: 92 Temperature: 0.950000 Total energy: -390.205797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.205797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.219715 (E_RNA) where: Base-Base interactions energy: -260.038 where: short stacking energy: -123.793 Base-Backbone interact. energy: -0.288 local terms energy: -129.893997 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -32.985 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -376.129427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.129427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.129427 (E_RNA) where: Base-Base interactions energy: -257.311 where: short stacking energy: -106.229 Base-Backbone interact. energy: -0.491 local terms energy: -118.327570 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -29.210 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: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -381.567765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.567765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.603567 (E_RNA) where: Base-Base interactions energy: -260.770 where: short stacking energy: -120.254 Base-Backbone interact. energy: -0.562 local terms energy: -120.272100 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -36.996 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -363.264217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.264217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.330011 (E_RNA) where: Base-Base interactions energy: -249.277 where: short stacking energy: -113.135 Base-Backbone interact. energy: -0.087 local terms energy: -113.966869 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -33.370 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: 92 Temperature: 1.150000 Total energy: -359.098730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.098730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.106464 (E_RNA) where: Base-Base interactions energy: -249.426 where: short stacking energy: -120.525 Base-Backbone interact. energy: -0.895 local terms energy: -108.785389 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -31.655 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: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -316.874768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.874768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.047346 (E_RNA) where: Base-Base interactions energy: -207.723 where: short stacking energy: -90.550 Base-Backbone interact. energy: -0.143 local terms energy: -109.181744 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -27.847 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: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -282.407211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.407211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.510062 (E_RNA) where: Base-Base interactions energy: -193.925 where: short stacking energy: -87.234 Base-Backbone interact. energy: 0.479 local terms energy: -89.063370 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -274.587310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.587310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.701318 (E_RNA) where: Base-Base interactions energy: -166.440 where: short stacking energy: -81.447 Base-Backbone interact. energy: -0.171 local terms energy: -108.090011 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -21.777 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: 92 Temperature: 1.350000 Total energy: -278.716180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.716180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.868215 (E_RNA) where: Base-Base interactions energy: -201.399 where: short stacking energy: -95.769 Base-Backbone interact. energy: -0.273 local terms energy: -77.195711 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -20.813 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: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -412.486973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.486973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.549594 (E_RNA) where: Base-Base interactions energy: -273.393 where: short stacking energy: -128.834 Base-Backbone interact. energy: -0.333 local terms energy: -138.824261 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -385.475973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.475973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.544043 (E_RNA) where: Base-Base interactions energy: -256.074 where: short stacking energy: -120.945 Base-Backbone interact. energy: -1.412 local terms energy: -128.058378 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -35.061 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: 93 Temperature: 1.000000 Total energy: -385.420400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.420400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.516647 (E_RNA) where: Base-Base interactions energy: -256.282 where: short stacking energy: -126.594 Base-Backbone interact. energy: -1.178 local terms energy: -128.057183 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -36.528 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: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -352.249236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.249236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.324876 (E_RNA) where: Base-Base interactions energy: -246.748 where: short stacking energy: -105.728 Base-Backbone interact. energy: -1.132 local terms energy: -104.445386 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -376.840216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.840216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.914283 (E_RNA) where: Base-Base interactions energy: -254.474 where: short stacking energy: -131.241 Base-Backbone interact. energy: -0.465 local terms energy: -121.975777 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -37.527 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: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -326.963336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.963336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.966048 (E_RNA) where: Base-Base interactions energy: -216.013 where: short stacking energy: -107.898 Base-Backbone interact. energy: -0.094 local terms energy: -110.859366 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -26.244 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: 93 Temperature: 1.200000 Total energy: -326.089237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.089237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.256999 (E_RNA) where: Base-Base interactions energy: -217.606 where: short stacking energy: -106.050 Base-Backbone interact. energy: -1.008 local terms energy: -107.643252 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -25.735 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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -279.811124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.811124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.061317 (E_RNA) where: Base-Base interactions energy: -189.928 where: short stacking energy: -84.665 Base-Backbone interact. energy: -0.810 local terms energy: -89.323477 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -18.116 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: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -270.455231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.455231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.996493 (E_RNA) where: Base-Base interactions energy: -170.622 where: short stacking energy: -91.440 Base-Backbone interact. energy: 0.859 local terms energy: -101.233687 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -265.463374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.463374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.578466 (E_RNA) where: Base-Base interactions energy: -175.448 where: short stacking energy: -83.557 Base-Backbone interact. energy: -0.413 local terms energy: -89.717396 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -19.779 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: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -403.043218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.043218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.104276 (E_RNA) where: Base-Base interactions energy: -270.099 where: short stacking energy: -123.978 Base-Backbone interact. energy: -1.952 local terms energy: -131.053499 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -37.408 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: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -381.773780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.773780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.856258 (E_RNA) where: Base-Base interactions energy: -252.682 where: short stacking energy: -114.109 Base-Backbone interact. energy: -0.236 local terms energy: -128.938606 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -399.145702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.145702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.316212 (E_RNA) where: Base-Base interactions energy: -264.115 where: short stacking energy: -129.256 Base-Backbone interact. energy: -0.865 local terms energy: -134.335807 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -354.716604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.716604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.742509 (E_RNA) where: Base-Base interactions energy: -234.301 where: short stacking energy: -104.162 Base-Backbone interact. energy: -0.509 local terms energy: -119.932364 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -30.730 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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -362.183936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.183936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.376004 (E_RNA) where: Base-Base interactions energy: -244.197 where: short stacking energy: -117.606 Base-Backbone interact. energy: -1.010 local terms energy: -117.168599 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -33.131 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: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -339.002088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.002088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.008191 (E_RNA) where: Base-Base interactions energy: -228.297 where: short stacking energy: -104.646 Base-Backbone interact. energy: 2.369 local terms energy: -113.080067 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -27.461 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: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -308.998992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.998992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.061170 (E_RNA) where: Base-Base interactions energy: -199.195 where: short stacking energy: -90.262 Base-Backbone interact. energy: -1.011 local terms energy: -108.855223 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -306.447682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.447682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.451539 (E_RNA) where: Base-Base interactions energy: -203.538 where: short stacking energy: -96.967 Base-Backbone interact. energy: -1.290 local terms energy: -101.623745 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -22.060 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: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -278.668143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.668143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.685716 (E_RNA) where: Base-Base interactions energy: -178.613 where: short stacking energy: -87.787 Base-Backbone interact. energy: -0.069 local terms energy: -100.004445 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -19.974 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: 94 Temperature: 1.350000 Total energy: -255.180070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.180070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.276351 (E_RNA) where: Base-Base interactions energy: -163.117 where: short stacking energy: -75.359 Base-Backbone interact. energy: 0.416 local terms energy: -92.575065 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -18.983 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: 95 Temperature: 0.900000 Total energy: -415.889428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.889428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.894892 (E_RNA) where: Base-Base interactions energy: -270.809 where: short stacking energy: -128.901 Base-Backbone interact. energy: -0.278 local terms energy: -144.808043 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -402.129262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.129262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.211726 (E_RNA) where: Base-Base interactions energy: -275.707 where: short stacking energy: -130.906 Base-Backbone interact. energy: -0.453 local terms energy: -126.051683 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -37.834 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: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -371.364212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.364212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.491683 (E_RNA) where: Base-Base interactions energy: -246.219 where: short stacking energy: -110.539 Base-Backbone interact. energy: -0.069 local terms energy: -125.204495 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -359.571294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.571294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.787816 (E_RNA) where: Base-Base interactions energy: -243.953 where: short stacking energy: -118.609 Base-Backbone interact. energy: -0.188 local terms energy: -115.646851 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -348.922820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.922820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.178999 (E_RNA) where: Base-Base interactions energy: -228.372 where: short stacking energy: -104.355 Base-Backbone interact. energy: -0.157 local terms energy: -120.650142 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -25.506 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: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -341.326481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.326481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.343320 (E_RNA) where: Base-Base interactions energy: -232.476 where: short stacking energy: -105.489 Base-Backbone interact. energy: 3.837 local terms energy: -112.703716 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -25.053 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: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -306.992221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.992221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.073450 (E_RNA) where: Base-Base interactions energy: -200.839 where: short stacking energy: -100.092 Base-Backbone interact. energy: -0.147 local terms energy: -106.086696 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -29.177 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -279.380101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.380101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.407708 (E_RNA) where: Base-Base interactions energy: -181.905 where: short stacking energy: -95.591 Base-Backbone interact. energy: 1.759 local terms energy: -99.261590 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -16.645 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: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -284.280872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.280872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.405455 (E_RNA) where: Base-Base interactions energy: -184.869 where: short stacking energy: -85.796 Base-Backbone interact. energy: -0.153 local terms energy: -99.384343 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -20.496 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: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -275.585760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.585760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.587945 (E_RNA) where: Base-Base interactions energy: -194.910 where: short stacking energy: -84.718 Base-Backbone interact. energy: -0.005 local terms energy: -80.673401 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -22.549 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: 96 Temperature: 0.900000 Total energy: -404.047587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.047587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.120242 (E_RNA) where: Base-Base interactions energy: -268.987 where: short stacking energy: -131.543 Base-Backbone interact. energy: -0.034 local terms energy: -135.098730 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -38.284 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: 96 Temperature: 0.950000 Total energy: -399.661378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.661378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.662331 (E_RNA) where: Base-Base interactions energy: -264.116 where: short stacking energy: -130.836 Base-Backbone interact. energy: -0.042 local terms energy: -135.503605 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -39.532 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: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -360.313041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.313041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.314871 (E_RNA) where: Base-Base interactions energy: -233.580 where: short stacking energy: -102.453 Base-Backbone interact. energy: -1.777 local terms energy: -124.957977 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -32.265 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: 96 Temperature: 1.050000 Total energy: -372.965764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.965764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.281956 (E_RNA) where: Base-Base interactions energy: -252.810 where: short stacking energy: -114.509 Base-Backbone interact. energy: -0.519 local terms energy: -119.952842 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -362.881631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.881631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.920379 (E_RNA) where: Base-Base interactions energy: -252.027 where: short stacking energy: -121.655 Base-Backbone interact. energy: 0.068 local terms energy: -110.961226 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -33.133 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: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -356.085076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.085076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.295713 (E_RNA) where: Base-Base interactions energy: -248.501 where: short stacking energy: -119.304 Base-Backbone interact. energy: -0.032 local terms energy: -107.762613 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -291.147211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.147211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.352884 (E_RNA) where: Base-Base interactions energy: -187.299 where: short stacking energy: -86.892 Base-Backbone interact. energy: -0.561 local terms energy: -103.493289 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -20.711 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: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -333.069253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.069253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.147897 (E_RNA) where: Base-Base interactions energy: -224.753 where: short stacking energy: -110.419 Base-Backbone interact. energy: 1.563 local terms energy: -109.958413 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -26.327 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: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -318.710337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.710337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.738121 (E_RNA) where: Base-Base interactions energy: -219.331 where: short stacking energy: -102.427 Base-Backbone interact. energy: -0.601 local terms energy: -98.805767 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -26.632 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: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -275.681013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.681013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.108450 (E_RNA) where: Base-Base interactions energy: -184.014 where: short stacking energy: -91.962 Base-Backbone interact. energy: 0.490 local terms energy: -92.584323 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -20.096 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: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -400.798109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.798109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.822935 (E_RNA) where: Base-Base interactions energy: -276.813 where: short stacking energy: -124.798 Base-Backbone interact. energy: -0.522 local terms energy: -123.487889 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -37.274 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: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -401.909163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.909163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.983241 (E_RNA) where: Base-Base interactions energy: -267.385 where: short stacking energy: -127.292 Base-Backbone interact. energy: 0.083 local terms energy: -134.681365 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -365.045143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.045143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.066641 (E_RNA) where: Base-Base interactions energy: -243.740 where: short stacking energy: -102.568 Base-Backbone interact. energy: -0.760 local terms energy: -120.567068 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -30.565 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: 97 Temperature: 1.050000 Total energy: -370.512304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.512304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.545445 (E_RNA) where: Base-Base interactions energy: -255.711 where: short stacking energy: -114.032 Base-Backbone interact. energy: -0.541 local terms energy: -114.293413 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -29.929 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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -368.175555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.175555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.306817 (E_RNA) where: Base-Base interactions energy: -246.227 where: short stacking energy: -117.786 Base-Backbone interact. energy: -0.296 local terms energy: -121.782952 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -364.455143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.455143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.455143 (E_RNA) where: Base-Base interactions energy: -249.397 where: short stacking energy: -107.027 Base-Backbone interact. energy: -0.409 local terms energy: -114.649016 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 0.000 (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: 97 Temperature: 1.200000 Total energy: -307.670385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.670385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.856919 (E_RNA) where: Base-Base interactions energy: -200.002 where: short stacking energy: -89.654 Base-Backbone interact. energy: 1.409 local terms energy: -109.264237 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -26.398 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: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -323.767759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.767759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.835948 (E_RNA) where: Base-Base interactions energy: -204.975 where: short stacking energy: -91.965 Base-Backbone interact. energy: -0.077 local terms energy: -118.784826 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -29.435 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: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -279.244320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.244320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.779691 (E_RNA) where: Base-Base interactions energy: -185.609 where: short stacking energy: -91.069 Base-Backbone interact. energy: 0.140 local terms energy: -94.310478 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -21.864 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -265.211022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.211022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.579905 (E_RNA) where: Base-Base interactions energy: -174.833 where: short stacking energy: -77.857 Base-Backbone interact. energy: 1.092 local terms energy: -91.838375 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -20.119 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: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -407.696482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.696482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.744430 (E_RNA) where: Base-Base interactions energy: -271.157 where: short stacking energy: -122.625 Base-Backbone interact. energy: 0.162 local terms energy: -136.749276 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -39.784 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: 98 Temperature: 0.950000 Total energy: -392.655426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.655426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.690324 (E_RNA) where: Base-Base interactions energy: -264.631 where: short stacking energy: -121.993 Base-Backbone interact. energy: -0.522 local terms energy: -127.537200 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -369.044167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.044167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.264905 (E_RNA) where: Base-Base interactions energy: -237.750 where: short stacking energy: -117.359 Base-Backbone interact. energy: -1.079 local terms energy: -130.435757 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -368.336301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.336301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.400274 (E_RNA) where: Base-Base interactions energy: -245.355 where: short stacking energy: -115.608 Base-Backbone interact. energy: -1.092 local terms energy: -121.953858 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -33.318 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: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -348.814454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.814454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.862616 (E_RNA) where: Base-Base interactions energy: -234.427 where: short stacking energy: -105.098 Base-Backbone interact. energy: -0.093 local terms energy: -114.342608 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -337.555526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.555526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.668528 (E_RNA) where: Base-Base interactions energy: -224.807 where: short stacking energy: -104.080 Base-Backbone interact. energy: -0.787 local terms energy: -112.074635 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -353.539879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.539879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.710495 (E_RNA) where: Base-Base interactions energy: -241.024 where: short stacking energy: -110.364 Base-Backbone interact. energy: -0.044 local terms energy: -112.642735 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -288.490241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.490241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.752378 (E_RNA) where: Base-Base interactions energy: -182.315 where: short stacking energy: -90.483 Base-Backbone interact. energy: -0.771 local terms energy: -105.665880 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -25.128 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: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -271.223697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.223697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.266343 (E_RNA) where: Base-Base interactions energy: -179.361 where: short stacking energy: -86.740 Base-Backbone interact. energy: -1.456 local terms energy: -90.449420 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -19.782 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: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -266.813258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.813258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.964791 (E_RNA) where: Base-Base interactions energy: -174.917 where: short stacking energy: -85.407 Base-Backbone interact. energy: -0.111 local terms energy: -91.936477 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -22.151 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: 99 Temperature: 0.900000 Total energy: -401.312009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.312009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.526488 (E_RNA) where: Base-Base interactions energy: -268.617 where: short stacking energy: -130.913 Base-Backbone interact. energy: -0.069 local terms energy: -132.840445 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -399.301428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.301428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.429844 (E_RNA) where: Base-Base interactions energy: -269.919 where: short stacking energy: -126.845 Base-Backbone interact. energy: -1.272 local terms energy: -128.239057 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -396.250323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.250323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.452144 (E_RNA) where: Base-Base interactions energy: -264.284 where: short stacking energy: -125.448 Base-Backbone interact. energy: -0.005 local terms energy: -132.163617 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -363.023369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.023369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.091422 (E_RNA) where: Base-Base interactions energy: -241.101 where: short stacking energy: -121.206 Base-Backbone interact. energy: -0.720 local terms energy: -121.270739 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -33.775 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: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -367.026327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.026327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.110364 (E_RNA) where: Base-Base interactions energy: -251.226 where: short stacking energy: -117.038 Base-Backbone interact. energy: -0.099 local terms energy: -115.785367 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -349.175064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.175064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.249857 (E_RNA) where: Base-Base interactions energy: -230.386 where: short stacking energy: -107.751 Base-Backbone interact. energy: -0.505 local terms energy: -118.359518 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -28.300 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: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -306.305754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.305754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.324759 (E_RNA) where: Base-Base interactions energy: -195.668 where: short stacking energy: -92.872 Base-Backbone interact. energy: -0.153 local terms energy: -110.503632 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -22.873 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: 99 Temperature: 1.250000 Total energy: -316.872184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.872184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.976761 (E_RNA) where: Base-Base interactions energy: -205.944 where: short stacking energy: -96.719 Base-Backbone interact. energy: -0.528 local terms energy: -110.504899 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -26.197 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: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -267.729742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.729742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.865507 (E_RNA) where: Base-Base interactions energy: -169.200 where: short stacking energy: -73.271 Base-Backbone interact. energy: -0.446 local terms energy: -98.219114 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -20.128 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: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -252.605737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.605737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.876933 (E_RNA) where: Base-Base interactions energy: -157.491 where: short stacking energy: -73.384 Base-Backbone interact. energy: -0.178 local terms energy: -95.207854 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -16.639 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: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -408.979135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.979135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.008554 (E_RNA) where: Base-Base interactions energy: -279.553 where: short stacking energy: -134.397 Base-Backbone interact. energy: -0.001 local terms energy: -129.454509 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -37.535 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: 100 Temperature: 0.950000 Total energy: -395.603286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.603286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.620376 (E_RNA) where: Base-Base interactions energy: -263.180 where: short stacking energy: -126.617 Base-Backbone interact. energy: -0.069 local terms energy: -132.371927 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -38.673 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: 100 Temperature: 1.000000 Total energy: -370.014067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.014067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.076566 (E_RNA) where: Base-Base interactions energy: -246.934 where: short stacking energy: -110.703 Base-Backbone interact. energy: -0.647 local terms energy: -122.495312 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -35.938 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: 100 Temperature: 1.050000 Total energy: -388.772098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.772098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.911090 (E_RNA) where: Base-Base interactions energy: -259.676 where: short stacking energy: -124.787 Base-Backbone interact. energy: -0.639 local terms energy: -128.595705 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -333.895980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.895980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.908877 (E_RNA) where: Base-Base interactions energy: -217.208 where: short stacking energy: -100.551 Base-Backbone interact. energy: -1.276 local terms energy: -115.425374 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -29.090 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: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -370.759029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.759029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.808531 (E_RNA) where: Base-Base interactions energy: -250.650 where: short stacking energy: -116.826 Base-Backbone interact. energy: 0.422 local terms energy: -120.581250 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -34.518 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: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -336.265891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.265891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.713323 (E_RNA) where: Base-Base interactions energy: -222.596 where: short stacking energy: -106.821 Base-Backbone interact. energy: -0.044 local terms energy: -114.073801 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -283.526280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.526280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.767470 (E_RNA) where: Base-Base interactions energy: -180.914 where: short stacking energy: -77.083 Base-Backbone interact. energy: -0.188 local terms energy: -102.666300 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -18.469 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: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -268.176776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.176776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.280610 (E_RNA) where: Base-Base interactions energy: -171.214 where: short stacking energy: -86.450 Base-Backbone interact. energy: -0.638 local terms energy: -96.428755 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -252.887979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.887979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.979983 (E_RNA) where: Base-Base interactions energy: -152.822 where: short stacking energy: -69.082 Base-Backbone interact. energy: -1.514 local terms energy: -98.643786 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -15.201 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: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -415.819391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.819391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.851444 (E_RNA) where: Base-Base interactions energy: -278.617 where: short stacking energy: -130.862 Base-Backbone interact. energy: -0.633 local terms energy: -136.601400 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -36.899 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: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -402.258396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.258396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.258396 (E_RNA) where: Base-Base interactions energy: -269.763 where: short stacking energy: -128.661 Base-Backbone interact. energy: -0.026 local terms energy: -132.468849 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.000 (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: 101 Temperature: 1.000000 Total energy: -390.616434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.616434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.727471 (E_RNA) where: Base-Base interactions energy: -260.436 where: short stacking energy: -127.025 Base-Backbone interact. energy: -0.450 local terms energy: -129.841739 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -36.264 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: 101 Temperature: 1.050000 Total energy: -391.949626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.949626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.991325 (E_RNA) where: Base-Base interactions energy: -261.063 where: short stacking energy: -131.028 Base-Backbone interact. energy: -0.139 local terms energy: -130.789341 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -39.486 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -356.907795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.907795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.078981 (E_RNA) where: Base-Base interactions energy: -238.217 where: short stacking energy: -114.014 Base-Backbone interact. energy: -0.667 local terms energy: -118.194916 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -29.505 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: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -361.220448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.220448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.220448 (E_RNA) where: Base-Base interactions energy: -253.007 where: short stacking energy: -117.849 Base-Backbone interact. energy: -0.098 local terms energy: -108.115874 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -32.041 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: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -308.304104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.304104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.339473 (E_RNA) where: Base-Base interactions energy: -202.139 where: short stacking energy: -101.872 Base-Backbone interact. energy: 0.731 local terms energy: -106.931700 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -25.597 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: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -273.524117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.524117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.627700 (E_RNA) where: Base-Base interactions energy: -171.269 where: short stacking energy: -72.300 Base-Backbone interact. energy: 0.766 local terms energy: -103.125011 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -18.509 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: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -275.226754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.226754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.426399 (E_RNA) where: Base-Base interactions energy: -184.003 where: short stacking energy: -88.264 Base-Backbone interact. energy: -0.139 local terms energy: -91.284258 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -248.525850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.525850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.659856 (E_RNA) where: Base-Base interactions energy: -171.622 where: short stacking energy: -84.864 Base-Backbone interact. energy: 0.307 local terms energy: -77.343904 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -17.879 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: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -400.785169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.785169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.785169 (E_RNA) where: Base-Base interactions energy: -261.661 where: short stacking energy: -135.918 Base-Backbone interact. energy: -0.036 local terms energy: -139.088815 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.000 (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: 102 Temperature: 0.950000 Total energy: -397.240623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.240623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.240623 (E_RNA) where: Base-Base interactions energy: -262.381 where: short stacking energy: -126.097 Base-Backbone interact. energy: -0.007 local terms energy: -134.852347 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -38.331 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: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -382.244348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.244348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.309499 (E_RNA) where: Base-Base interactions energy: -262.918 where: short stacking energy: -124.482 Base-Backbone interact. energy: -0.099 local terms energy: -119.292693 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -36.207 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: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -378.021613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.021613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.284762 (E_RNA) where: Base-Base interactions energy: -259.414 where: short stacking energy: -114.130 Base-Backbone interact. energy: -0.114 local terms energy: -118.756681 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -35.783 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: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -363.150519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.150519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.150519 (E_RNA) where: Base-Base interactions energy: -253.540 where: short stacking energy: -119.834 Base-Backbone interact. energy: -0.428 local terms energy: -109.182920 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.000 (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: 102 Temperature: 1.150000 Total energy: -340.395105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.395105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.763381 (E_RNA) where: Base-Base interactions energy: -224.240 where: short stacking energy: -102.764 Base-Backbone interact. energy: -0.296 local terms energy: -116.226916 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -31.983 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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -326.878276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.878276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.971688 (E_RNA) where: Base-Base interactions energy: -216.786 where: short stacking energy: -91.494 Base-Backbone interact. energy: 0.910 local terms energy: -111.095691 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -23.709 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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -285.491541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.491541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.827727 (E_RNA) where: Base-Base interactions energy: -175.730 where: short stacking energy: -83.022 Base-Backbone interact. energy: -0.136 local terms energy: -109.962085 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -295.016443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.016443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.369445 (E_RNA) where: Base-Base interactions energy: -191.015 where: short stacking energy: -104.041 Base-Backbone interact. energy: 0.896 local terms energy: -105.250908 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -267.403972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.403972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.403972 (E_RNA) where: Base-Base interactions energy: -171.892 where: short stacking energy: -80.738 Base-Backbone interact. energy: -0.922 local terms energy: -94.590217 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -18.697 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: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -406.017830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.017830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.017830 (E_RNA) where: Base-Base interactions energy: -274.540 where: short stacking energy: -134.110 Base-Backbone interact. energy: -0.147 local terms energy: -131.330559 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -37.935 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: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -405.916644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.916644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.946896 (E_RNA) where: Base-Base interactions energy: -264.325 where: short stacking energy: -124.330 Base-Backbone interact. energy: -0.011 local terms energy: -141.611186 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -40.306 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: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -398.327267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.327267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.327267 (E_RNA) where: Base-Base interactions energy: -265.923 where: short stacking energy: -125.994 Base-Backbone interact. energy: -0.324 local terms energy: -132.080211 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -40.742 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: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -353.028555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.028555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.323937 (E_RNA) where: Base-Base interactions energy: -244.256 where: short stacking energy: -111.326 Base-Backbone interact. energy: 0.062 local terms energy: -109.129048 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -33.076 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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -375.231709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.231709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.275767 (E_RNA) where: Base-Base interactions energy: -251.276 where: short stacking energy: -116.143 Base-Backbone interact. energy: -0.538 local terms energy: -123.461442 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -34.974 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: 103 Temperature: 1.150000 Total energy: -340.319154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.319154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.428475 (E_RNA) where: Base-Base interactions energy: -223.610 where: short stacking energy: -113.918 Base-Backbone interact. energy: -0.006 local terms energy: -116.813073 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -32.354 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: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -330.324421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.324421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.574358 (E_RNA) where: Base-Base interactions energy: -224.684 where: short stacking energy: -95.108 Base-Backbone interact. energy: -0.324 local terms energy: -105.566703 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -27.504 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: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -333.936066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.936066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.097550 (E_RNA) where: Base-Base interactions energy: -223.800 where: short stacking energy: -110.975 Base-Backbone interact. energy: -0.517 local terms energy: -109.779604 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -35.239 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: 103 Temperature: 1.300000 Total energy: -295.219634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.219634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.551180 (E_RNA) where: Base-Base interactions energy: -190.259 where: short stacking energy: -97.501 Base-Backbone interact. energy: -0.559 local terms energy: -104.733568 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -263.778778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.778778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.958856 (E_RNA) where: Base-Base interactions energy: -174.622 where: short stacking energy: -77.427 Base-Backbone interact. energy: -0.009 local terms energy: -89.328491 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -20.833 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: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -413.577345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.577345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.655202 (E_RNA) where: Base-Base interactions energy: -281.575 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.001 local terms energy: -132.079763 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -399.590299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.590299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.625690 (E_RNA) where: Base-Base interactions energy: -268.676 where: short stacking energy: -130.393 Base-Backbone interact. energy: -0.020 local terms energy: -130.930069 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -395.265520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.265520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.327706 (E_RNA) where: Base-Base interactions energy: -273.909 where: short stacking energy: -130.814 Base-Backbone interact. energy: -0.001 local terms energy: -121.417860 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -37.174 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: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -385.259609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.259609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.273169 (E_RNA) where: Base-Base interactions energy: -257.759 where: short stacking energy: -125.626 Base-Backbone interact. energy: -1.391 local terms energy: -126.122886 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -35.957 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: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -357.687669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.687669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.720597 (E_RNA) where: Base-Base interactions energy: -235.130 where: short stacking energy: -106.249 Base-Backbone interact. energy: -0.749 local terms energy: -121.841075 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -34.264 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: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -345.456485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.456485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.629683 (E_RNA) where: Base-Base interactions energy: -230.236 where: short stacking energy: -105.391 Base-Backbone interact. energy: -0.290 local terms energy: -115.103566 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -29.192 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: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -336.761271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.761271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.783457 (E_RNA) where: Base-Base interactions energy: -228.520 where: short stacking energy: -106.614 Base-Backbone interact. energy: 0.346 local terms energy: -108.608607 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -26.570 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: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -334.757317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.757317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.909532 (E_RNA) where: Base-Base interactions energy: -227.241 where: short stacking energy: -102.952 Base-Backbone interact. energy: 2.004 local terms energy: -109.673236 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -265.164910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.164910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.304478 (E_RNA) where: Base-Base interactions energy: -172.789 where: short stacking energy: -88.436 Base-Backbone interact. energy: 2.079 local terms energy: -94.594112 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -18.092 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: 104 Temperature: 1.350000 Total energy: -269.558761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.558761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.645642 (E_RNA) where: Base-Base interactions energy: -182.299 where: short stacking energy: -85.171 Base-Backbone interact. energy: 0.354 local terms energy: -87.700833 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -11.908 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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -404.262606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.262606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.262606 (E_RNA) where: Base-Base interactions energy: -271.279 where: short stacking energy: -133.123 Base-Backbone interact. energy: -0.075 local terms energy: -132.908956 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.000 (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: 105 Temperature: 0.950000 Total energy: -401.317825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.317825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.360517 (E_RNA) where: Base-Base interactions energy: -266.983 where: short stacking energy: -127.588 Base-Backbone interact. energy: -0.099 local terms energy: -134.278756 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -41.955 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: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -390.778793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.778793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.778793 (E_RNA) where: Base-Base interactions energy: -272.632 where: short stacking energy: -126.361 Base-Backbone interact. energy: -1.078 local terms energy: -117.069211 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -36.064 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: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -359.526221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.526221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.541052 (E_RNA) where: Base-Base interactions energy: -236.680 where: short stacking energy: -116.627 Base-Backbone interact. energy: -0.523 local terms energy: -122.338173 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -37.280 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: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -336.976960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.976960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.186468 (E_RNA) where: Base-Base interactions energy: -227.398 where: short stacking energy: -113.091 Base-Backbone interact. energy: -0.185 local terms energy: -109.603182 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -347.665787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.665787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.851143 (E_RNA) where: Base-Base interactions energy: -230.442 where: short stacking energy: -113.685 Base-Backbone interact. energy: -0.283 local terms energy: -117.126593 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -30.905 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: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -318.799616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.799616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.837676 (E_RNA) where: Base-Base interactions energy: -213.735 where: short stacking energy: -100.354 Base-Backbone interact. energy: -0.310 local terms energy: -104.792580 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -31.510 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: 105 Temperature: 1.250000 Total energy: -290.126217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.126217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.227978 (E_RNA) where: Base-Base interactions energy: -184.682 where: short stacking energy: -94.556 Base-Backbone interact. energy: -1.396 local terms energy: -104.150580 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -18.856 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: 105 Temperature: 1.300000 Total energy: -286.557303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.557303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.835084 (E_RNA) where: Base-Base interactions energy: -191.654 where: short stacking energy: -86.130 Base-Backbone interact. energy: -0.820 local terms energy: -94.360618 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -259.273462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.273462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.325953 (E_RNA) where: Base-Base interactions energy: -167.616 where: short stacking energy: -78.459 Base-Backbone interact. energy: 0.306 local terms energy: -92.016095 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -17.937 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: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -411.174811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.174811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.191917 (E_RNA) where: Base-Base interactions energy: -274.231 where: short stacking energy: -135.721 Base-Backbone interact. energy: -1.349 local terms energy: -135.612674 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -40.399 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: 106 Temperature: 0.950000 Total energy: -399.373748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.373748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.414923 (E_RNA) where: Base-Base interactions energy: -262.927 where: short stacking energy: -129.644 Base-Backbone interact. energy: -0.000 local terms energy: -136.487795 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -37.472 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: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -357.803356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.803356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.889577 (E_RNA) where: Base-Base interactions energy: -239.058 where: short stacking energy: -129.040 Base-Backbone interact. energy: -0.753 local terms energy: -118.079444 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -395.231633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.231633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.255831 (E_RNA) where: Base-Base interactions energy: -267.799 where: short stacking energy: -127.872 Base-Backbone interact. energy: 0.372 local terms energy: -127.828330 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -37.288 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -348.340012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.340012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.363890 (E_RNA) where: Base-Base interactions energy: -236.546 where: short stacking energy: -110.607 Base-Backbone interact. energy: -0.103 local terms energy: -111.714769 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -30.369 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: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -334.692019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.692019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.939994 (E_RNA) where: Base-Base interactions energy: -227.235 where: short stacking energy: -111.231 Base-Backbone interact. energy: -0.291 local terms energy: -107.414437 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -295.527933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.527933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.801583 (E_RNA) where: Base-Base interactions energy: -189.864 where: short stacking energy: -83.968 Base-Backbone interact. energy: -0.493 local terms energy: -105.444431 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -20.295 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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -324.889274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.889274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.932947 (E_RNA) where: Base-Base interactions energy: -215.363 where: short stacking energy: -106.244 Base-Backbone interact. energy: -0.703 local terms energy: -108.866181 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -28.466 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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -284.276825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.276825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.366422 (E_RNA) where: Base-Base interactions energy: -179.887 where: short stacking energy: -90.565 Base-Backbone interact. energy: -0.184 local terms energy: -104.295516 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -21.094 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: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -301.284425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.284425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.471476 (E_RNA) where: Base-Base interactions energy: -198.144 where: short stacking energy: -86.529 Base-Backbone interact. energy: -0.410 local terms energy: -102.917413 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -21.595 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: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -400.217937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.217937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.268440 (E_RNA) where: Base-Base interactions energy: -269.317 where: short stacking energy: -128.851 Base-Backbone interact. energy: -0.633 local terms energy: -130.317869 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -38.237 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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -413.015694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.015694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.022578 (E_RNA) where: Base-Base interactions energy: -283.580 where: short stacking energy: -140.417 Base-Backbone interact. energy: -0.002 local terms energy: -129.440062 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -41.215 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: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -356.748346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.748346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.844664 (E_RNA) where: Base-Base interactions energy: -232.357 where: short stacking energy: -117.823 Base-Backbone interact. energy: -0.363 local terms energy: -124.124961 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -354.429165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.429165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.507000 (E_RNA) where: Base-Base interactions energy: -229.616 where: short stacking energy: -105.831 Base-Backbone interact. energy: -1.400 local terms energy: -123.491729 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -30.125 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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -366.030105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.030105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.225839 (E_RNA) where: Base-Base interactions energy: -254.587 where: short stacking energy: -125.903 Base-Backbone interact. energy: -0.369 local terms energy: -111.269768 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -35.501 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: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -289.837247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.837247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.923264 (E_RNA) where: Base-Base interactions energy: -197.739 where: short stacking energy: -95.496 Base-Backbone interact. energy: 1.926 local terms energy: -94.110752 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -19.752 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: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -313.999538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.999538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.095158 (E_RNA) where: Base-Base interactions energy: -217.927 where: short stacking energy: -100.543 Base-Backbone interact. energy: -0.414 local terms energy: -95.754293 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -319.214920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.214920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.280838 (E_RNA) where: Base-Base interactions energy: -197.337 where: short stacking energy: -95.533 Base-Backbone interact. energy: -0.176 local terms energy: -121.767786 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -29.082 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: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -305.221043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.221043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.242452 (E_RNA) where: Base-Base interactions energy: -206.708 where: short stacking energy: -93.071 Base-Backbone interact. energy: -0.101 local terms energy: -98.433512 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -23.104 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: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -263.703611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.703611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.784109 (E_RNA) where: Base-Base interactions energy: -176.809 where: short stacking energy: -82.228 Base-Backbone interact. energy: 0.078 local terms energy: -87.053121 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -16.493 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: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -412.022903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.022903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.170152 (E_RNA) where: Base-Base interactions energy: -270.742 where: short stacking energy: -131.885 Base-Backbone interact. energy: -0.320 local terms energy: -141.107703 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -38.993 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: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -387.252741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.252741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.414441 (E_RNA) where: Base-Base interactions energy: -259.529 where: short stacking energy: -127.770 Base-Backbone interact. energy: -0.180 local terms energy: -127.705492 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -374.593816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.593816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.632657 (E_RNA) where: Base-Base interactions energy: -247.592 where: short stacking energy: -119.038 Base-Backbone interact. energy: -0.278 local terms energy: -126.762998 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -33.031 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: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -361.785719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.785719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.817890 (E_RNA) where: Base-Base interactions energy: -240.007 where: short stacking energy: -122.068 Base-Backbone interact. energy: -0.740 local terms energy: -121.070347 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -35.587 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: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -344.967011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.967011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.990748 (E_RNA) where: Base-Base interactions energy: -222.324 where: short stacking energy: -105.425 Base-Backbone interact. energy: 0.304 local terms energy: -122.970085 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -29.774 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: 108 Temperature: 1.150000 Total energy: -329.056669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.056669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.149157 (E_RNA) where: Base-Base interactions energy: -213.496 where: short stacking energy: -103.626 Base-Backbone interact. energy: -0.455 local terms energy: -115.198517 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -35.917 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: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -323.341274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.341274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.376309 (E_RNA) where: Base-Base interactions energy: -218.569 where: short stacking energy: -106.687 Base-Backbone interact. energy: -0.817 local terms energy: -103.989930 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -29.609 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: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -336.748844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.748844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.748844 (E_RNA) where: Base-Base interactions energy: -229.564 where: short stacking energy: -103.291 Base-Backbone interact. energy: 1.002 local terms energy: -108.186886 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -23.752 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: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -288.241660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.241660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.376253 (E_RNA) where: Base-Base interactions energy: -192.825 where: short stacking energy: -88.505 Base-Backbone interact. energy: 3.392 local terms energy: -98.942828 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -319.024063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.024063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.027179 (E_RNA) where: Base-Base interactions energy: -215.043 where: short stacking energy: -107.059 Base-Backbone interact. energy: -0.508 local terms energy: -103.476361 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -412.289467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.289467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.323082 (E_RNA) where: Base-Base interactions energy: -280.023 where: short stacking energy: -135.791 Base-Backbone interact. energy: -0.058 local terms energy: -132.241884 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -35.776 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: 109 Temperature: 0.950000 Total energy: -384.204500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.204500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.223838 (E_RNA) where: Base-Base interactions energy: -253.934 where: short stacking energy: -125.312 Base-Backbone interact. energy: 1.082 local terms energy: -131.372211 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -34.639 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: 109 Temperature: 1.000000 Total energy: -391.572472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.572472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.618682 (E_RNA) where: Base-Base interactions energy: -261.971 where: short stacking energy: -123.272 Base-Backbone interact. energy: -0.176 local terms energy: -129.472075 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -352.953758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.953758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.030700 (E_RNA) where: Base-Base interactions energy: -237.804 where: short stacking energy: -126.293 Base-Backbone interact. energy: -1.284 local terms energy: -113.942695 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -31.299 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: 109 Temperature: 1.100000 Total energy: -341.831865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.831865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.923441 (E_RNA) where: Base-Base interactions energy: -231.091 where: short stacking energy: -107.333 Base-Backbone interact. energy: -0.287 local terms energy: -110.545186 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -24.665 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: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -326.357264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.357264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.361838 (E_RNA) where: Base-Base interactions energy: -214.332 where: short stacking energy: -101.669 Base-Backbone interact. energy: -1.650 local terms energy: -110.379730 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -27.652 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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -299.344791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.344791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.344791 (E_RNA) where: Base-Base interactions energy: -199.563 where: short stacking energy: -88.522 Base-Backbone interact. energy: -0.329 local terms energy: -99.452796 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -22.492 Dist. restrs. and SS energy: 0.000 (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: 109 Temperature: 1.250000 Total energy: -305.903319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.903319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.922856 (E_RNA) where: Base-Base interactions energy: -208.666 where: short stacking energy: -93.577 Base-Backbone interact. energy: -0.858 local terms energy: -96.399116 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -21.439 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: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -287.143950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.143950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.467735 (E_RNA) where: Base-Base interactions energy: -182.669 where: short stacking energy: -87.278 Base-Backbone interact. energy: -0.924 local terms energy: -103.874347 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -25.351 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: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -303.569249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.569249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.748647 (E_RNA) where: Base-Base interactions energy: -200.125 where: short stacking energy: -93.572 Base-Backbone interact. energy: -0.715 local terms energy: -102.908611 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -28.126 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: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -403.717346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.717346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.717346 (E_RNA) where: Base-Base interactions energy: -270.206 where: short stacking energy: -122.102 Base-Backbone interact. energy: -0.412 local terms energy: -133.099485 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -34.866 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: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -394.153887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.153887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.186945 (E_RNA) where: Base-Base interactions energy: -261.697 where: short stacking energy: -118.239 Base-Backbone interact. energy: -0.233 local terms energy: -132.256232 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -32.426 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: 110 Temperature: 1.000000 Total energy: -396.466338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.466338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.649737 (E_RNA) where: Base-Base interactions energy: -270.210 where: short stacking energy: -124.168 Base-Backbone interact. energy: -0.324 local terms energy: -126.115457 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -378.201712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.201712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.255774 (E_RNA) where: Base-Base interactions energy: -251.479 where: short stacking energy: -119.488 Base-Backbone interact. energy: -1.759 local terms energy: -125.017364 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -39.259 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: 110 Temperature: 1.100000 Total energy: -353.022057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.022057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.103532 (E_RNA) where: Base-Base interactions energy: -241.216 where: short stacking energy: -113.498 Base-Backbone interact. energy: -0.511 local terms energy: -111.376545 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -25.110 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: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -320.281049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.281049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.356060 (E_RNA) where: Base-Base interactions energy: -207.552 where: short stacking energy: -96.627 Base-Backbone interact. energy: -1.210 local terms energy: -111.594141 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -25.834 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: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -337.301238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.301238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.445897 (E_RNA) where: Base-Base interactions energy: -222.930 where: short stacking energy: -105.444 Base-Backbone interact. energy: -1.072 local terms energy: -113.443906 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -31.253 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: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -315.595403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.595403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.895641 (E_RNA) where: Base-Base interactions energy: -213.565 where: short stacking energy: -97.763 Base-Backbone interact. energy: -0.097 local terms energy: -102.233290 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -23.730 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: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -272.376158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.376158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.428882 (E_RNA) where: Base-Base interactions energy: -171.814 where: short stacking energy: -82.993 Base-Backbone interact. energy: 0.924 local terms energy: -101.538876 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -17.891 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: 110 Temperature: 1.350000 Total energy: -256.653037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.653037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.655029 (E_RNA) where: Base-Base interactions energy: -178.000 where: short stacking energy: -83.423 Base-Backbone interact. energy: -0.541 local terms energy: -78.114221 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -12.325 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: 111 Temperature: 0.900000 Total energy: -401.416844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.416844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.472612 (E_RNA) where: Base-Base interactions energy: -269.620 where: short stacking energy: -134.882 Base-Backbone interact. energy: -0.975 local terms energy: -130.877248 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -41.472 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: 111 Temperature: 0.950000 Total energy: -402.653890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.653890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.964361 (E_RNA) where: Base-Base interactions energy: -258.985 where: short stacking energy: -125.165 Base-Backbone interact. energy: -0.162 local terms energy: -143.816975 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -379.502432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.502432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.522673 (E_RNA) where: Base-Base interactions energy: -253.214 where: short stacking energy: -119.186 Base-Backbone interact. energy: -0.119 local terms energy: -126.190107 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -34.097 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: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -383.530455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.530455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.627438 (E_RNA) where: Base-Base interactions energy: -257.346 where: short stacking energy: -127.091 Base-Backbone interact. energy: -0.327 local terms energy: -125.954422 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -32.999 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: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -379.658753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.658753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.855956 (E_RNA) where: Base-Base interactions energy: -257.377 where: short stacking energy: -124.840 Base-Backbone interact. energy: -0.008 local terms energy: -122.470896 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -38.073 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: 111 Temperature: 1.150000 Total energy: -373.354803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.354803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.498515 (E_RNA) where: Base-Base interactions energy: -249.659 where: short stacking energy: -125.959 Base-Backbone interact. energy: -0.591 local terms energy: -123.248953 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -294.764535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.764535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.910509 (E_RNA) where: Base-Base interactions energy: -192.752 where: short stacking energy: -90.783 Base-Backbone interact. energy: -0.213 local terms energy: -101.945539 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -25.547 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: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -337.133087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.133087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.167302 (E_RNA) where: Base-Base interactions energy: -231.150 where: short stacking energy: -115.677 Base-Backbone interact. energy: -0.501 local terms energy: -105.516716 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -27.027 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: 111 Temperature: 1.300000 Total energy: -266.885283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.885283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.947209 (E_RNA) where: Base-Base interactions energy: -180.103 where: short stacking energy: -84.004 Base-Backbone interact. energy: -0.167 local terms energy: -86.677067 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -13.824 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: 111 Temperature: 1.350000 Total energy: -267.753731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.753731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.810200 (E_RNA) where: Base-Base interactions energy: -172.393 where: short stacking energy: -81.669 Base-Backbone interact. energy: -1.400 local terms energy: -94.017165 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -19.929 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: 112 Temperature: 0.900000 Total energy: -401.622257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.622257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.835373 (E_RNA) where: Base-Base interactions energy: -272.410 where: short stacking energy: -139.809 Base-Backbone interact. energy: -0.455 local terms energy: -128.970275 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -400.125710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.125710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.254756 (E_RNA) where: Base-Base interactions energy: -271.330 where: short stacking energy: -122.157 Base-Backbone interact. energy: -0.094 local terms energy: -128.831579 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -388.884233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.884233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.181760 (E_RNA) where: Base-Base interactions energy: -267.737 where: short stacking energy: -136.791 Base-Backbone interact. energy: -0.001 local terms energy: -121.443674 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -40.306 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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -349.881701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.881701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.029512 (E_RNA) where: Base-Base interactions energy: -231.188 where: short stacking energy: -119.514 Base-Backbone interact. energy: -0.044 local terms energy: -118.797113 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -372.361065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.361065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.814692 (E_RNA) where: Base-Base interactions energy: -265.467 where: short stacking energy: -118.776 Base-Backbone interact. energy: -0.089 local terms energy: -107.259228 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -360.974314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.974314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.253883 (E_RNA) where: Base-Base interactions energy: -245.446 where: short stacking energy: -114.736 Base-Backbone interact. energy: 0.166 local terms energy: -115.973986 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -343.148602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.148602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.176443 (E_RNA) where: Base-Base interactions energy: -227.732 where: short stacking energy: -98.713 Base-Backbone interact. energy: -0.131 local terms energy: -115.313987 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -24.772 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: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -292.811112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.811112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.913502 (E_RNA) where: Base-Base interactions energy: -191.829 where: short stacking energy: -83.434 Base-Backbone interact. energy: -0.002 local terms energy: -101.081578 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -26.103 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: 112 Temperature: 1.300000 Total energy: -310.424957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.424957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.461441 (E_RNA) where: Base-Base interactions energy: -210.329 where: short stacking energy: -99.340 Base-Backbone interact. energy: -1.027 local terms energy: -99.105831 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -18.354 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: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -272.376711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.376711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.389980 (E_RNA) where: Base-Base interactions energy: -176.000 where: short stacking energy: -86.497 Base-Backbone interact. energy: 0.321 local terms energy: -96.710468 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -23.922 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: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -405.095075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.095075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.095075 (E_RNA) where: Base-Base interactions energy: -270.697 where: short stacking energy: -132.085 Base-Backbone interact. energy: -0.012 local terms energy: -134.385786 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -37.772 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: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -401.192843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.192843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.288975 (E_RNA) where: Base-Base interactions energy: -262.858 where: short stacking energy: -123.383 Base-Backbone interact. energy: -0.282 local terms energy: -138.149443 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -396.609983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.609983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.692367 (E_RNA) where: Base-Base interactions energy: -270.046 where: short stacking energy: -120.353 Base-Backbone interact. energy: -0.445 local terms energy: -126.201489 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -34.934 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: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -383.993459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.993459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.002313 (E_RNA) where: Base-Base interactions energy: -266.249 where: short stacking energy: -127.716 Base-Backbone interact. energy: 0.207 local terms energy: -117.960052 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -32.696 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: 113 Temperature: 1.100000 Total energy: -344.304139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.304139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.398737 (E_RNA) where: Base-Base interactions energy: -218.030 where: short stacking energy: -99.994 Base-Backbone interact. energy: -0.581 local terms energy: -125.788125 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -353.187397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.187397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.383283 (E_RNA) where: Base-Base interactions energy: -243.793 where: short stacking energy: -122.292 Base-Backbone interact. energy: -0.053 local terms energy: -109.537442 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -31.762 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -333.931297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.931297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.187090 (E_RNA) where: Base-Base interactions energy: -227.075 where: short stacking energy: -103.260 Base-Backbone interact. energy: 2.396 local terms energy: -109.508659 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -286.627287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.627287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.835296 (E_RNA) where: Base-Base interactions energy: -178.962 where: short stacking energy: -79.158 Base-Backbone interact. energy: -0.063 local terms energy: -107.810463 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -278.086065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.086065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.179641 (E_RNA) where: Base-Base interactions energy: -185.894 where: short stacking energy: -98.759 Base-Backbone interact. energy: -0.098 local terms energy: -92.188019 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -20.644 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: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -260.207338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.207338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.009205 (E_RNA) where: Base-Base interactions energy: -163.730 where: short stacking energy: -93.326 Base-Backbone interact. energy: -0.995 local terms energy: -96.284271 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -399.050766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.050766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.101570 (E_RNA) where: Base-Base interactions energy: -275.835 where: short stacking energy: -142.892 Base-Backbone interact. energy: -0.529 local terms energy: -122.737857 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -38.841 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: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -398.542304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.542304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.680289 (E_RNA) where: Base-Base interactions energy: -269.380 where: short stacking energy: -133.247 Base-Backbone interact. energy: -0.006 local terms energy: -129.294441 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -37.090 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: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -397.285913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.285913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.412238 (E_RNA) where: Base-Base interactions energy: -266.665 where: short stacking energy: -136.452 Base-Backbone interact. energy: -0.308 local terms energy: -130.439650 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -36.735 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: 114 Temperature: 1.050000 Total energy: -375.479898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.479898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.553698 (E_RNA) where: Base-Base interactions energy: -251.831 where: short stacking energy: -123.720 Base-Backbone interact. energy: -2.976 local terms energy: -120.746073 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -366.234175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.234175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.289292 (E_RNA) where: Base-Base interactions energy: -238.243 where: short stacking energy: -116.393 Base-Backbone interact. energy: -0.029 local terms energy: -128.017308 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -33.005 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: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -366.589530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.589530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.654434 (E_RNA) where: Base-Base interactions energy: -255.649 where: short stacking energy: -120.765 Base-Backbone interact. energy: -0.154 local terms energy: -110.851558 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -38.039 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: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -311.925689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.925689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.052128 (E_RNA) where: Base-Base interactions energy: -209.350 where: short stacking energy: -102.934 Base-Backbone interact. energy: -0.262 local terms energy: -102.439952 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -23.924 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: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -285.457558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.457558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.564763 (E_RNA) where: Base-Base interactions energy: -188.973 where: short stacking energy: -97.940 Base-Backbone interact. energy: -0.803 local terms energy: -95.788765 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -324.834011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.834011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.898787 (E_RNA) where: Base-Base interactions energy: -208.975 where: short stacking energy: -102.944 Base-Backbone interact. energy: -0.426 local terms energy: -115.497701 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -29.567 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: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -258.106143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.106143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.201137 (E_RNA) where: Base-Base interactions energy: -165.013 where: short stacking energy: -80.180 Base-Backbone interact. energy: 2.384 local terms energy: -95.571918 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -15.915 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: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -398.675002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.675002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.822373 (E_RNA) where: Base-Base interactions energy: -268.756 where: short stacking energy: -135.879 Base-Backbone interact. energy: -1.034 local terms energy: -129.031661 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -40.436 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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -400.186700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.186700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.299204 (E_RNA) where: Base-Base interactions energy: -268.041 where: short stacking energy: -122.489 Base-Backbone interact. energy: -1.180 local terms energy: -131.078298 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -36.300 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: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -388.237167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.237167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.237167 (E_RNA) where: Base-Base interactions energy: -269.110 where: short stacking energy: -120.417 Base-Backbone interact. energy: -0.093 local terms energy: -119.034411 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -36.566 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: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -385.013385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.013385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.180675 (E_RNA) where: Base-Base interactions energy: -248.604 where: short stacking energy: -117.075 Base-Backbone interact. energy: -2.652 local terms energy: -133.925480 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -38.846 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: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -356.379835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.379835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.599112 (E_RNA) where: Base-Base interactions energy: -236.889 where: short stacking energy: -115.894 Base-Backbone interact. energy: -0.622 local terms energy: -119.088079 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -30.547 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -369.495886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.495886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.521250 (E_RNA) where: Base-Base interactions energy: -244.053 where: short stacking energy: -110.633 Base-Backbone interact. energy: -0.488 local terms energy: -124.980966 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -36.328 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: 115 Temperature: 1.200000 Total energy: -311.456783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.456783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.466024 (E_RNA) where: Base-Base interactions energy: -217.566 where: short stacking energy: -96.864 Base-Backbone interact. energy: -0.008 local terms energy: -93.892148 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -27.686 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: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -338.479280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.479280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.551427 (E_RNA) where: Base-Base interactions energy: -228.036 where: short stacking energy: -107.486 Base-Backbone interact. energy: -0.272 local terms energy: -110.244098 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -28.353 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: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -256.224435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.224435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.259061 (E_RNA) where: Base-Base interactions energy: -168.060 where: short stacking energy: -72.662 Base-Backbone interact. energy: -0.165 local terms energy: -88.033391 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -14.061 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: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -253.448388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.448388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.622713 (E_RNA) where: Base-Base interactions energy: -152.565 where: short stacking energy: -83.278 Base-Backbone interact. energy: 0.013 local terms energy: -101.070624 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -20.268 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: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -400.558517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.558517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.627920 (E_RNA) where: Base-Base interactions energy: -268.754 where: short stacking energy: -136.624 Base-Backbone interact. energy: -0.538 local terms energy: -131.335595 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -38.020 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: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -408.873508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.873508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.873508 (E_RNA) where: Base-Base interactions energy: -272.089 where: short stacking energy: -135.374 Base-Backbone interact. energy: -0.750 local terms energy: -136.034195 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: -0.000 (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: 116 Temperature: 1.000000 Total energy: -390.983777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.983777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.998065 (E_RNA) where: Base-Base interactions energy: -272.060 where: short stacking energy: -127.795 Base-Backbone interact. energy: -0.342 local terms energy: -118.595523 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -10.710 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -38.174 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: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -375.314789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.314789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.493995 (E_RNA) where: Base-Base interactions energy: -245.452 where: short stacking energy: -117.839 Base-Backbone interact. energy: -0.563 local terms energy: -129.478469 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -368.442181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.442181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.602764 (E_RNA) where: Base-Base interactions energy: -248.858 where: short stacking energy: -115.646 Base-Backbone interact. energy: -0.003 local terms energy: -119.741101 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -35.205 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: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -353.329471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.329471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.700255 (E_RNA) where: Base-Base interactions energy: -224.636 where: short stacking energy: -117.705 Base-Backbone interact. energy: -0.010 local terms energy: -129.053288 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -356.564372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.564372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.574044 (E_RNA) where: Base-Base interactions energy: -246.780 where: short stacking energy: -101.737 Base-Backbone interact. energy: -0.070 local terms energy: -109.723101 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -32.671 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: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -300.518744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.518744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.585491 (E_RNA) where: Base-Base interactions energy: -187.778 where: short stacking energy: -81.612 Base-Backbone interact. energy: -0.458 local terms energy: -112.349814 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -277.411412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.411412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.503753 (E_RNA) where: Base-Base interactions energy: -181.115 where: short stacking energy: -74.900 Base-Backbone interact. energy: -0.742 local terms energy: -95.646620 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -260.146338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.146338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.801215 (E_RNA) where: Base-Base interactions energy: -165.515 where: short stacking energy: -80.945 Base-Backbone interact. energy: -0.039 local terms energy: -95.247019 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -411.939922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.939922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.941841 (E_RNA) where: Base-Base interactions energy: -275.876 where: short stacking energy: -130.073 Base-Backbone interact. energy: -0.020 local terms energy: -136.046587 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -38.102 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: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -406.574793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.574793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.617536 (E_RNA) where: Base-Base interactions energy: -285.834 where: short stacking energy: -125.445 Base-Backbone interact. energy: -0.005 local terms energy: -120.779127 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -35.988 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: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -404.368036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.368036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.368036 (E_RNA) where: Base-Base interactions energy: -266.290 where: short stacking energy: -124.754 Base-Backbone interact. energy: -0.124 local terms energy: -137.954249 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: -0.000 (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: 117 Temperature: 1.050000 Total energy: -389.189273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.189273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.192726 (E_RNA) where: Base-Base interactions energy: -263.248 where: short stacking energy: -127.158 Base-Backbone interact. energy: -0.535 local terms energy: -125.410255 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -356.206575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.206575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.394048 (E_RNA) where: Base-Base interactions energy: -237.700 where: short stacking energy: -118.559 Base-Backbone interact. energy: -0.157 local terms energy: -118.536976 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -330.594562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.594562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.951588 (E_RNA) where: Base-Base interactions energy: -212.490 where: short stacking energy: -105.775 Base-Backbone interact. energy: -0.064 local terms energy: -118.397684 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -351.736138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.736138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.422655 (E_RNA) where: Base-Base interactions energy: -229.891 where: short stacking energy: -109.229 Base-Backbone interact. energy: -0.739 local terms energy: -121.793002 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -309.755586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.755586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.890121 (E_RNA) where: Base-Base interactions energy: -205.176 where: short stacking energy: -100.040 Base-Backbone interact. energy: -0.404 local terms energy: -104.310140 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -30.666 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: 117 Temperature: 1.300000 Total energy: -264.245875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.245875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.540276 (E_RNA) where: Base-Base interactions energy: -178.699 where: short stacking energy: -81.202 Base-Backbone interact. energy: -0.247 local terms energy: -85.594596 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -14.188 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -261.936614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.936614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.003343 (E_RNA) where: Base-Base interactions energy: -172.450 where: short stacking energy: -85.343 Base-Backbone interact. energy: -0.612 local terms energy: -88.940743 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -17.624 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: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -417.457553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.457553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.465153 (E_RNA) where: Base-Base interactions energy: -282.760 where: short stacking energy: -142.636 Base-Backbone interact. energy: -0.587 local terms energy: -134.118804 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -407.244621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.244621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.247984 (E_RNA) where: Base-Base interactions energy: -272.629 where: short stacking energy: -124.291 Base-Backbone interact. energy: -1.318 local terms energy: -133.301264 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -39.296 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: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -386.735401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.735401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.739024 (E_RNA) where: Base-Base interactions energy: -268.446 where: short stacking energy: -129.634 Base-Backbone interact. energy: -0.000 local terms energy: -118.292726 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -36.814 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: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -382.497761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.497761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.518454 (E_RNA) where: Base-Base interactions energy: -261.437 where: short stacking energy: -124.966 Base-Backbone interact. energy: -0.001 local terms energy: -121.080407 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -33.312 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: 118 Temperature: 1.100000 Total energy: -366.298196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.298196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.511050 (E_RNA) where: Base-Base interactions energy: -246.921 where: short stacking energy: -118.768 Base-Backbone interact. energy: -0.694 local terms energy: -118.895334 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -356.615500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.615500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.677391 (E_RNA) where: Base-Base interactions energy: -229.695 where: short stacking energy: -105.607 Base-Backbone interact. energy: 0.065 local terms energy: -127.047749 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -306.132588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.132588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.186198 (E_RNA) where: Base-Base interactions energy: -205.164 where: short stacking energy: -92.304 Base-Backbone interact. energy: -0.346 local terms energy: -100.676697 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -24.288 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: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -329.914199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.914199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.050874 (E_RNA) where: Base-Base interactions energy: -219.108 where: short stacking energy: -105.743 Base-Backbone interact. energy: -0.549 local terms energy: -110.393902 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -256.513689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.513689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.513689 (E_RNA) where: Base-Base interactions energy: -172.103 where: short stacking energy: -82.413 Base-Backbone interact. energy: -0.139 local terms energy: -84.271938 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -15.038 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: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -293.601205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.601205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.621074 (E_RNA) where: Base-Base interactions energy: -204.977 where: short stacking energy: -97.384 Base-Backbone interact. energy: -0.021 local terms energy: -88.622958 where: bonds (distance) C4'-P energy: -12.925 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -27.267 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: 119 Temperature: 0.900000 Total energy: -407.561129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.561129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.567882 (E_RNA) where: Base-Base interactions energy: -268.717 where: short stacking energy: -129.019 Base-Backbone interact. energy: 1.337 local terms energy: -140.188425 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -396.874685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.874685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.041979 (E_RNA) where: Base-Base interactions energy: -268.413 where: short stacking energy: -128.264 Base-Backbone interact. energy: -0.051 local terms energy: -128.578271 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -391.286220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.286220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.491675 (E_RNA) where: Base-Base interactions energy: -257.110 where: short stacking energy: -125.764 Base-Backbone interact. energy: -0.090 local terms energy: -134.291180 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -35.428 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: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -374.215061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.215061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.347670 (E_RNA) where: Base-Base interactions energy: -248.514 where: short stacking energy: -114.605 Base-Backbone interact. energy: -0.006 local terms energy: -125.827416 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -355.192907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.192907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.232536 (E_RNA) where: Base-Base interactions energy: -236.851 where: short stacking energy: -109.307 Base-Backbone interact. energy: -0.470 local terms energy: -117.911563 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -30.253 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: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -343.294335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.294335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.294335 (E_RNA) where: Base-Base interactions energy: -233.823 where: short stacking energy: -98.110 Base-Backbone interact. energy: -0.037 local terms energy: -109.433926 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.000 (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: 119 Temperature: 1.200000 Total energy: -278.304931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.304931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.593575 (E_RNA) where: Base-Base interactions energy: -171.348 where: short stacking energy: -82.534 Base-Backbone interact. energy: -0.173 local terms energy: -107.072803 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -17.992 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: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -293.539708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.539708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.615091 (E_RNA) where: Base-Base interactions energy: -183.567 where: short stacking energy: -85.042 Base-Backbone interact. energy: -0.502 local terms energy: -109.545452 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -312.908043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.908043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.627822 (E_RNA) where: Base-Base interactions energy: -199.444 where: short stacking energy: -103.512 Base-Backbone interact. energy: -0.223 local terms energy: -113.960618 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -28.236 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -305.464431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.464431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.729256 (E_RNA) where: Base-Base interactions energy: -206.764 where: short stacking energy: -106.023 Base-Backbone interact. energy: -0.104 local terms energy: -98.861088 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -27.799 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: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -402.018903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.018903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.188918 (E_RNA) where: Base-Base interactions energy: -270.218 where: short stacking energy: -127.753 Base-Backbone interact. energy: -1.614 local terms energy: -130.357214 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -39.195 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: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -401.458713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.458713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.458713 (E_RNA) where: Base-Base interactions energy: -269.935 where: short stacking energy: -119.245 Base-Backbone interact. energy: -0.005 local terms energy: -131.518344 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -37.510 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: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -406.851275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.851275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.941878 (E_RNA) where: Base-Base interactions energy: -272.436 where: short stacking energy: -126.740 Base-Backbone interact. energy: -0.002 local terms energy: -134.503913 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -41.134 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: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -366.854540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.854540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.856570 (E_RNA) where: Base-Base interactions energy: -247.727 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.195 local terms energy: -118.934851 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -33.146 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: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -357.841958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.841958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.862908 (E_RNA) where: Base-Base interactions energy: -249.882 where: short stacking energy: -107.961 Base-Backbone interact. energy: -0.793 local terms energy: -107.187321 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -29.066 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: 120 Temperature: 1.150000 Total energy: -350.387773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.387773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.477109 (E_RNA) where: Base-Base interactions energy: -236.266 where: short stacking energy: -108.441 Base-Backbone interact. energy: -0.445 local terms energy: -113.765956 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -29.991 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: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -301.530314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.530314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.627989 (E_RNA) where: Base-Base interactions energy: -199.812 where: short stacking energy: -101.080 Base-Backbone interact. energy: -0.798 local terms energy: -101.018684 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -30.626 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: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -280.526073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.526073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.971764 (E_RNA) where: Base-Base interactions energy: -173.154 where: short stacking energy: -86.779 Base-Backbone interact. energy: -1.467 local terms energy: -106.350959 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -322.313703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.313703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.652980 (E_RNA) where: Base-Base interactions energy: -213.984 where: short stacking energy: -105.935 Base-Backbone interact. energy: -0.025 local terms energy: -108.643435 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -278.627833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.627833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.443465 (E_RNA) where: Base-Base interactions energy: -187.055 where: short stacking energy: -88.788 Base-Backbone interact. energy: -0.512 local terms energy: -91.876610 where: bonds (distance) C4'-P energy: -12.652 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -23.981 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -409.313686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.313686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.330150 (E_RNA) where: Base-Base interactions energy: -277.364 where: short stacking energy: -142.727 Base-Backbone interact. energy: -1.259 local terms energy: -130.707054 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -408.095099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.095099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.220082 (E_RNA) where: Base-Base interactions energy: -280.775 where: short stacking energy: -123.899 Base-Backbone interact. energy: -0.343 local terms energy: -127.102025 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -396.333054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.333054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.427872 (E_RNA) where: Base-Base interactions energy: -275.368 where: short stacking energy: -133.424 Base-Backbone interact. energy: -0.329 local terms energy: -120.730823 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -39.620 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: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -359.814148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.814148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.145523 (E_RNA) where: Base-Base interactions energy: -238.302 where: short stacking energy: -122.538 Base-Backbone interact. energy: -0.049 local terms energy: -121.794651 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -36.674 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: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -349.812736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.812736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.851399 (E_RNA) where: Base-Base interactions energy: -233.118 where: short stacking energy: -111.061 Base-Backbone interact. energy: -0.234 local terms energy: -116.499439 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -26.247 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: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -322.235821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.235821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.561339 (E_RNA) where: Base-Base interactions energy: -208.132 where: short stacking energy: -110.898 Base-Backbone interact. energy: -0.967 local terms energy: -113.462593 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -339.435908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.435908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.440511 (E_RNA) where: Base-Base interactions energy: -225.473 where: short stacking energy: -97.329 Base-Backbone interact. energy: -0.073 local terms energy: -113.894418 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -30.977 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: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -289.420632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.420632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.445159 (E_RNA) where: Base-Base interactions energy: -180.517 where: short stacking energy: -92.300 Base-Backbone interact. energy: -0.309 local terms energy: -108.619043 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -22.610 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: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -284.993244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.993244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.457404 (E_RNA) where: Base-Base interactions energy: -189.074 where: short stacking energy: -93.851 Base-Backbone interact. energy: -0.104 local terms energy: -96.279791 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -299.473530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.473530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.520075 (E_RNA) where: Base-Base interactions energy: -198.734 where: short stacking energy: -86.080 Base-Backbone interact. energy: -0.378 local terms energy: -100.408185 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -25.074 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: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -415.688744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.688744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.688744 (E_RNA) where: Base-Base interactions energy: -279.929 where: short stacking energy: -131.114 Base-Backbone interact. energy: -1.018 local terms energy: -134.741686 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -40.235 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: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -391.105852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.105852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.121049 (E_RNA) where: Base-Base interactions energy: -266.099 where: short stacking energy: -132.262 Base-Backbone interact. energy: 0.295 local terms energy: -125.317636 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -36.414 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: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -393.558925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.558925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.574009 (E_RNA) where: Base-Base interactions energy: -268.009 where: short stacking energy: -126.480 Base-Backbone interact. energy: -0.181 local terms energy: -125.383919 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -37.432 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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -368.300419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.300419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.324376 (E_RNA) where: Base-Base interactions energy: -252.319 where: short stacking energy: -118.643 Base-Backbone interact. energy: -0.164 local terms energy: -115.841170 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -33.423 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: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -367.482478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.482478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.489083 (E_RNA) where: Base-Base interactions energy: -245.950 where: short stacking energy: -114.428 Base-Backbone interact. energy: -0.182 local terms energy: -121.357570 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -304.278579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.278579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.608450 (E_RNA) where: Base-Base interactions energy: -201.122 where: short stacking energy: -102.927 Base-Backbone interact. energy: -1.164 local terms energy: -102.322305 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -343.240807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.240807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.436077 (E_RNA) where: Base-Base interactions energy: -231.759 where: short stacking energy: -101.334 Base-Backbone interact. energy: -0.022 local terms energy: -111.654510 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -281.374092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.374092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.481465 (E_RNA) where: Base-Base interactions energy: -186.141 where: short stacking energy: -90.305 Base-Backbone interact. energy: -0.685 local terms energy: -94.654901 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -22.992 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: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -276.904481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.904481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.010101 (E_RNA) where: Base-Base interactions energy: -176.337 where: short stacking energy: -82.507 Base-Backbone interact. energy: -0.816 local terms energy: -99.857598 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -19.970 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: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -292.096864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.096864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.388137 (E_RNA) where: Base-Base interactions energy: -187.968 where: short stacking energy: -93.367 Base-Backbone interact. energy: 0.248 local terms energy: -104.668708 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -24.857 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: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -411.106080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.106080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.211176 (E_RNA) where: Base-Base interactions energy: -277.937 where: short stacking energy: -127.300 Base-Backbone interact. energy: -0.032 local terms energy: -133.242552 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -399.875036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.875036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.889781 (E_RNA) where: Base-Base interactions energy: -262.263 where: short stacking energy: -128.029 Base-Backbone interact. energy: -0.125 local terms energy: -137.501920 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -40.950 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: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -400.660269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.660269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.710316 (E_RNA) where: Base-Base interactions energy: -268.390 where: short stacking energy: -128.410 Base-Backbone interact. energy: -0.149 local terms energy: -132.171376 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -370.548761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.548761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.568949 (E_RNA) where: Base-Base interactions energy: -249.017 where: short stacking energy: -111.529 Base-Backbone interact. energy: -0.799 local terms energy: -120.752752 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -33.775 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: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -375.921549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.921549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.044906 (E_RNA) where: Base-Base interactions energy: -256.971 where: short stacking energy: -120.269 Base-Backbone interact. energy: -1.456 local terms energy: -117.617629 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -364.961212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.961212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.135892 (E_RNA) where: Base-Base interactions energy: -238.232 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.141 local terms energy: -126.762962 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -34.468 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: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -280.263101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.263101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.523609 (E_RNA) where: Base-Base interactions energy: -184.656 where: short stacking energy: -94.057 Base-Backbone interact. energy: -0.142 local terms energy: -95.725090 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -21.951 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -281.607569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.607569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.889548 (E_RNA) where: Base-Base interactions energy: -191.097 where: short stacking energy: -104.348 Base-Backbone interact. energy: -0.349 local terms energy: -90.443078 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -25.079 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -278.216750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.216750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.330883 (E_RNA) where: Base-Base interactions energy: -172.425 where: short stacking energy: -76.688 Base-Backbone interact. energy: -0.270 local terms energy: -105.635909 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -284.993576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.993576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.218418 (E_RNA) where: Base-Base interactions energy: -187.097 where: short stacking energy: -85.126 Base-Backbone interact. energy: -0.054 local terms energy: -98.067477 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -404.021988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.021988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.021988 (E_RNA) where: Base-Base interactions energy: -272.247 where: short stacking energy: -125.322 Base-Backbone interact. energy: -0.780 local terms energy: -130.994900 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: -0.000 (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: 124 Temperature: 0.950000 Total energy: -409.733177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.733177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.733177 (E_RNA) where: Base-Base interactions energy: -274.404 where: short stacking energy: -123.418 Base-Backbone interact. energy: -0.343 local terms energy: -134.985993 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -39.062 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: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -403.437585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.437585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.472866 (E_RNA) where: Base-Base interactions energy: -271.560 where: short stacking energy: -137.590 Base-Backbone interact. energy: -0.374 local terms energy: -131.538480 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -37.677 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: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -369.371928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.371928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.438139 (E_RNA) where: Base-Base interactions energy: -252.860 where: short stacking energy: -121.660 Base-Backbone interact. energy: -0.015 local terms energy: -116.563055 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -381.602848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.602848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.795235 (E_RNA) where: Base-Base interactions energy: -260.076 where: short stacking energy: -126.372 Base-Backbone interact. energy: -0.101 local terms energy: -121.618836 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -41.144 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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -347.710167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.710167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.915993 (E_RNA) where: Base-Base interactions energy: -223.532 where: short stacking energy: -103.968 Base-Backbone interact. energy: -0.086 local terms energy: -124.297755 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -29.764 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: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -295.843882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.843882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.000314 (E_RNA) where: Base-Base interactions energy: -192.518 where: short stacking energy: -79.361 Base-Backbone interact. energy: -0.245 local terms energy: -103.237164 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -23.498 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: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -280.828720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.828720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.949398 (E_RNA) where: Base-Base interactions energy: -188.710 where: short stacking energy: -78.044 Base-Backbone interact. energy: -1.486 local terms energy: -90.752816 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -19.952 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: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -279.960627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.960627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.960627 (E_RNA) where: Base-Base interactions energy: -179.275 where: short stacking energy: -78.862 Base-Backbone interact. energy: -0.347 local terms energy: -100.338373 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -20.846 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: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -278.654379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.654379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.766247 (E_RNA) where: Base-Base interactions energy: -188.606 where: short stacking energy: -95.076 Base-Backbone interact. energy: 2.550 local terms energy: -92.710171 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -24.446 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: 125 Temperature: 0.900000 Total energy: -398.417112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.417112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.417112 (E_RNA) where: Base-Base interactions energy: -270.904 where: short stacking energy: -131.004 Base-Backbone interact. energy: -0.518 local terms energy: -126.995978 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: -0.000 (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: 125 Temperature: 0.950000 Total energy: -405.100156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.100156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.177966 (E_RNA) where: Base-Base interactions energy: -271.482 where: short stacking energy: -124.443 Base-Backbone interact. energy: -0.857 local terms energy: -132.838858 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -33.802 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: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -394.273592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.273592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.594266 (E_RNA) where: Base-Base interactions energy: -264.692 where: short stacking energy: -125.607 Base-Backbone interact. energy: -0.102 local terms energy: -129.800115 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -374.828988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.828988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.920272 (E_RNA) where: Base-Base interactions energy: -251.350 where: short stacking energy: -110.781 Base-Backbone interact. energy: -1.553 local terms energy: -122.017390 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -35.555 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: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -370.341611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.341611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.773802 (E_RNA) where: Base-Base interactions energy: -255.538 where: short stacking energy: -125.810 Base-Backbone interact. energy: -0.008 local terms energy: -115.227521 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -324.001359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.001359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.173255 (E_RNA) where: Base-Base interactions energy: -217.077 where: short stacking energy: -101.422 Base-Backbone interact. energy: -0.015 local terms energy: -107.080892 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -27.483 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: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -336.560272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.560272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.665649 (E_RNA) where: Base-Base interactions energy: -221.499 where: short stacking energy: -101.699 Base-Backbone interact. energy: 0.110 local terms energy: -115.276937 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -25.227 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: 125 Temperature: 1.250000 Total energy: -312.768794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.768794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.199673 (E_RNA) where: Base-Base interactions energy: -204.768 where: short stacking energy: -103.236 Base-Backbone interact. energy: -0.663 local terms energy: -107.768918 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -269.087681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.087681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.286635 (E_RNA) where: Base-Base interactions energy: -172.345 where: short stacking energy: -69.896 Base-Backbone interact. energy: -1.892 local terms energy: -95.049718 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -278.272216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.272216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.365979 (E_RNA) where: Base-Base interactions energy: -178.586 where: short stacking energy: -89.154 Base-Backbone interact. energy: -0.065 local terms energy: -99.714170 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -409.373947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.373947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.373947 (E_RNA) where: Base-Base interactions energy: -281.682 where: short stacking energy: -126.621 Base-Backbone interact. energy: -0.867 local terms energy: -126.825187 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.000 (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: 126 Temperature: 0.950000 Total energy: -390.965512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.965512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.980426 (E_RNA) where: Base-Base interactions energy: -263.451 where: short stacking energy: -124.250 Base-Backbone interact. energy: -0.661 local terms energy: -126.868964 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -34.312 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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -374.112721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.112721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.156014 (E_RNA) where: Base-Base interactions energy: -252.653 where: short stacking energy: -126.596 Base-Backbone interact. energy: -0.005 local terms energy: -121.497931 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -36.628 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: 126 Temperature: 1.050000 Total energy: -383.529318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.529318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.604323 (E_RNA) where: Base-Base interactions energy: -250.745 where: short stacking energy: -126.352 Base-Backbone interact. energy: -0.758 local terms energy: -132.100903 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -39.369 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: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -343.604789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.604789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.721606 (E_RNA) where: Base-Base interactions energy: -226.819 where: short stacking energy: -100.759 Base-Backbone interact. energy: -0.539 local terms energy: -116.364157 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -356.607089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.607089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.707742 (E_RNA) where: Base-Base interactions energy: -235.985 where: short stacking energy: -111.707 Base-Backbone interact. energy: 0.360 local terms energy: -121.083030 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -317.700499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.700499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.860680 (E_RNA) where: Base-Base interactions energy: -219.642 where: short stacking energy: -101.322 Base-Backbone interact. energy: 0.947 local terms energy: -99.165462 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -29.660 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -319.616693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.616693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.625352 (E_RNA) where: Base-Base interactions energy: -213.320 where: short stacking energy: -93.507 Base-Backbone interact. energy: -0.514 local terms energy: -105.791328 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -25.911 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: -264.463473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.463473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.718158 (E_RNA) where: Base-Base interactions energy: -165.686 where: short stacking energy: -88.087 Base-Backbone interact. energy: 0.748 local terms energy: -99.779940 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -16.102 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: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -254.104752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.104752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.402058 (E_RNA) where: Base-Base interactions energy: -160.952 where: short stacking energy: -73.743 Base-Backbone interact. energy: -0.061 local terms energy: -93.388405 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -14.738 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: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -389.611450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.611450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.615624 (E_RNA) where: Base-Base interactions energy: -257.458 where: short stacking energy: -133.435 Base-Backbone interact. energy: -0.122 local terms energy: -132.035602 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -401.108782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.108782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.131808 (E_RNA) where: Base-Base interactions energy: -270.197 where: short stacking energy: -133.276 Base-Backbone interact. energy: -0.316 local terms energy: -130.618254 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -386.471420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.471420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.545241 (E_RNA) where: Base-Base interactions energy: -255.010 where: short stacking energy: -120.397 Base-Backbone interact. energy: -0.012 local terms energy: -131.523789 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -38.017 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: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -350.662160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.662160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.662160 (E_RNA) where: Base-Base interactions energy: -240.800 where: short stacking energy: -117.715 Base-Backbone interact. energy: -0.754 local terms energy: -109.107521 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.000 (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: 127 Temperature: 1.100000 Total energy: -337.960648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.960648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.001994 (E_RNA) where: Base-Base interactions energy: -214.787 where: short stacking energy: -92.531 Base-Backbone interact. energy: -0.810 local terms energy: -122.404532 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -26.699 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: 127 Temperature: 1.150000 Total energy: -317.745363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.745363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.923059 (E_RNA) where: Base-Base interactions energy: -209.538 where: short stacking energy: -99.270 Base-Backbone interact. energy: -0.091 local terms energy: -108.293814 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -27.941 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -330.580831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.580831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.625510 (E_RNA) where: Base-Base interactions energy: -230.082 where: short stacking energy: -104.835 Base-Backbone interact. energy: -0.011 local terms energy: -100.532534 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -27.162 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: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -285.842594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.842594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.921559 (E_RNA) where: Base-Base interactions energy: -191.579 where: short stacking energy: -97.509 Base-Backbone interact. energy: -0.677 local terms energy: -93.665946 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -20.302 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: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -264.165115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.165115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.204251 (E_RNA) where: Base-Base interactions energy: -173.282 where: short stacking energy: -81.963 Base-Backbone interact. energy: 0.534 local terms energy: -91.456313 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -19.119 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: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -320.282785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.282785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.584952 (E_RNA) where: Base-Base interactions energy: -214.338 where: short stacking energy: -102.212 Base-Backbone interact. energy: -0.808 local terms energy: -105.438926 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -30.318 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: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -408.257362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.257362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.278808 (E_RNA) where: Base-Base interactions energy: -265.604 where: short stacking energy: -138.383 Base-Backbone interact. energy: -0.508 local terms energy: -142.166674 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -402.895780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.895780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.980969 (E_RNA) where: Base-Base interactions energy: -270.787 where: short stacking energy: -127.758 Base-Backbone interact. energy: -0.378 local terms energy: -131.815588 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -38.769 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: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -402.320030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.320030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.320417 (E_RNA) where: Base-Base interactions energy: -271.535 where: short stacking energy: -130.860 Base-Backbone interact. energy: -0.529 local terms energy: -130.255492 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 0.000 (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: 128 Temperature: 1.050000 Total energy: -355.364138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.364138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.364138 (E_RNA) where: Base-Base interactions energy: -237.383 where: short stacking energy: -103.090 Base-Backbone interact. energy: -2.360 local terms energy: -115.620899 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 0.000 (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: 128 Temperature: 1.100000 Total energy: -345.327267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.327267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.422406 (E_RNA) where: Base-Base interactions energy: -229.875 where: short stacking energy: -103.519 Base-Backbone interact. energy: -0.963 local terms energy: -114.584598 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -28.294 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: 128 Temperature: 1.150000 Total energy: -304.227331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.227331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.228230 (E_RNA) where: Base-Base interactions energy: -200.655 where: short stacking energy: -89.265 Base-Backbone interact. energy: -0.918 local terms energy: -102.655259 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -21.690 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: 128 Temperature: 1.200000 Total energy: -310.636106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.636106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.684638 (E_RNA) where: Base-Base interactions energy: -202.029 where: short stacking energy: -97.374 Base-Backbone interact. energy: -0.914 local terms energy: -107.741048 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -24.442 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: 128 Temperature: 1.250000 Total energy: -289.294203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.294203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.410228 (E_RNA) where: Base-Base interactions energy: -194.945 where: short stacking energy: -90.475 Base-Backbone interact. energy: 0.223 local terms energy: -94.687974 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -25.672 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: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -287.543150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.543150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.737136 (E_RNA) where: Base-Base interactions energy: -182.063 where: short stacking energy: -77.125 Base-Backbone interact. energy: -0.750 local terms energy: -104.924655 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -264.490959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.490959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.544160 (E_RNA) where: Base-Base interactions energy: -177.625 where: short stacking energy: -89.522 Base-Backbone interact. energy: -1.409 local terms energy: -85.509817 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -403.214302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.214302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.365361 (E_RNA) where: Base-Base interactions energy: -270.587 where: short stacking energy: -132.751 Base-Backbone interact. energy: -0.017 local terms energy: -132.761657 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -35.345 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: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -401.697326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.697326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.797840 (E_RNA) where: Base-Base interactions energy: -268.430 where: short stacking energy: -132.807 Base-Backbone interact. energy: -0.001 local terms energy: -133.366446 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -37.376 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: 129 Temperature: 1.000000 Total energy: -401.611618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.611618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.654559 (E_RNA) where: Base-Base interactions energy: -274.468 where: short stacking energy: -136.828 Base-Backbone interact. energy: -0.005 local terms energy: -127.182353 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -40.294 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: 129 Temperature: 1.050000 Total energy: -367.585021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.585021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.624399 (E_RNA) where: Base-Base interactions energy: -244.995 where: short stacking energy: -119.085 Base-Backbone interact. energy: -0.153 local terms energy: -122.476342 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -326.811381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.811381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.131992 (E_RNA) where: Base-Base interactions energy: -217.503 where: short stacking energy: -107.457 Base-Backbone interact. energy: -0.032 local terms energy: -109.596104 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -323.781092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.781092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.814205 (E_RNA) where: Base-Base interactions energy: -213.320 where: short stacking energy: -95.780 Base-Backbone interact. energy: -0.153 local terms energy: -110.341874 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -23.007 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: 129 Temperature: 1.200000 Total energy: -298.206496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.206496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.361630 (E_RNA) where: Base-Base interactions energy: -191.804 where: short stacking energy: -87.921 Base-Backbone interact. energy: -0.918 local terms energy: -105.639580 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -305.566792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.566792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.602630 (E_RNA) where: Base-Base interactions energy: -210.458 where: short stacking energy: -101.517 Base-Backbone interact. energy: -0.259 local terms energy: -94.886366 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -25.567 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: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -295.629286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.629286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.758032 (E_RNA) where: Base-Base interactions energy: -186.734 where: short stacking energy: -82.686 Base-Backbone interact. energy: -0.396 local terms energy: -108.628323 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -27.289 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: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -248.503134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.503134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.503134 (E_RNA) where: Base-Base interactions energy: -160.473 where: short stacking energy: -79.772 Base-Backbone interact. energy: 0.710 local terms energy: -88.739898 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -15.863 Dist. restrs. and SS energy: -0.000 (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: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -408.068372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.068372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.162623 (E_RNA) where: Base-Base interactions energy: -271.951 where: short stacking energy: -126.748 Base-Backbone interact. energy: -0.491 local terms energy: -135.719960 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -38.046 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: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -396.549496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.549496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.694223 (E_RNA) where: Base-Base interactions energy: -265.767 where: short stacking energy: -122.828 Base-Backbone interact. energy: -0.702 local terms energy: -130.225215 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -386.729373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.729373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.729373 (E_RNA) where: Base-Base interactions energy: -261.034 where: short stacking energy: -117.266 Base-Backbone interact. energy: -0.163 local terms energy: -125.531926 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.000 (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: 130 Temperature: 1.050000 Total energy: -362.066664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.066664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.182093 (E_RNA) where: Base-Base interactions energy: -247.680 where: short stacking energy: -114.779 Base-Backbone interact. energy: -1.072 local terms energy: -113.430225 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -337.167714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.167714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.270543 (E_RNA) where: Base-Base interactions energy: -219.434 where: short stacking energy: -105.685 Base-Backbone interact. energy: -0.701 local terms energy: -117.135360 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -299.529574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.529574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.925453 (E_RNA) where: Base-Base interactions energy: -192.142 where: short stacking energy: -91.212 Base-Backbone interact. energy: -0.786 local terms energy: -106.997972 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -21.458 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: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -324.058602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.058602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.070527 (E_RNA) where: Base-Base interactions energy: -220.596 where: short stacking energy: -88.176 Base-Backbone interact. energy: -0.242 local terms energy: -103.232778 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -20.775 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: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -278.274870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.274870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.340047 (E_RNA) where: Base-Base interactions energy: -181.171 where: short stacking energy: -92.449 Base-Backbone interact. energy: -0.286 local terms energy: -96.883261 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -23.386 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: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -264.389829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.389829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.544454 (E_RNA) where: Base-Base interactions energy: -182.935 where: short stacking energy: -88.047 Base-Backbone interact. energy: -0.483 local terms energy: -81.125929 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -292.977225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.977225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.996250 (E_RNA) where: Base-Base interactions energy: -179.808 where: short stacking energy: -77.365 Base-Backbone interact. energy: -0.107 local terms energy: -113.081217 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -21.815 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: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -404.749447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.749447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.755073 (E_RNA) where: Base-Base interactions energy: -271.612 where: short stacking energy: -128.009 Base-Backbone interact. energy: -0.665 local terms energy: -132.477865 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -37.277 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: 131 Temperature: 0.950000 Total energy: -398.766639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.766639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.870662 (E_RNA) where: Base-Base interactions energy: -267.463 where: short stacking energy: -119.924 Base-Backbone interact. energy: -4.531 local terms energy: -126.876437 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -36.119 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: 131 Temperature: 1.000000 Total energy: -394.866879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.866879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.207672 (E_RNA) where: Base-Base interactions energy: -260.238 where: short stacking energy: -132.359 Base-Backbone interact. energy: -0.002 local terms energy: -134.968357 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -37.745 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: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -373.451989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.451989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.473337 (E_RNA) where: Base-Base interactions energy: -249.941 where: short stacking energy: -124.209 Base-Backbone interact. energy: -0.878 local terms energy: -122.654263 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -36.189 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: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -331.305855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.305855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.508309 (E_RNA) where: Base-Base interactions energy: -214.169 where: short stacking energy: -113.449 Base-Backbone interact. energy: -0.036 local terms energy: -117.303087 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -30.561 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: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -360.139108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.139108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.210803 (E_RNA) where: Base-Base interactions energy: -240.470 where: short stacking energy: -111.262 Base-Backbone interact. energy: -0.324 local terms energy: -119.417062 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -36.362 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: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -279.654712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.654712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.671639 (E_RNA) where: Base-Base interactions energy: -188.815 where: short stacking energy: -77.423 Base-Backbone interact. energy: -0.797 local terms energy: -90.059279 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -15.183 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: 131 Temperature: 1.250000 Total energy: -298.700316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.700316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.622883 (E_RNA) where: Base-Base interactions energy: -200.935 where: short stacking energy: -97.625 Base-Backbone interact. energy: -0.176 local terms energy: -98.512351 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -261.847764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.847764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.885884 (E_RNA) where: Base-Base interactions energy: -176.961 where: short stacking energy: -76.719 Base-Backbone interact. energy: 0.674 local terms energy: -85.598674 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -13.728 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: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -286.726157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.726157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.107138 (E_RNA) where: Base-Base interactions energy: -193.376 where: short stacking energy: -103.164 Base-Backbone interact. energy: -0.112 local terms energy: -93.619291 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -410.612681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.612681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.618593 (E_RNA) where: Base-Base interactions energy: -276.175 where: short stacking energy: -135.766 Base-Backbone interact. energy: -0.592 local terms energy: -133.851092 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -39.068 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: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -392.859774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.859774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.930006 (E_RNA) where: Base-Base interactions energy: -266.094 where: short stacking energy: -134.025 Base-Backbone interact. energy: -0.046 local terms energy: -126.790091 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -398.467556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.467556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.467556 (E_RNA) where: Base-Base interactions energy: -273.863 where: short stacking energy: -131.783 Base-Backbone interact. energy: -0.002 local terms energy: -124.602697 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: -0.000 (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: 132 Temperature: 1.050000 Total energy: -366.881113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.881113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.907254 (E_RNA) where: Base-Base interactions energy: -250.860 where: short stacking energy: -112.010 Base-Backbone interact. energy: -1.734 local terms energy: -114.313073 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -31.781 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: 132 Temperature: 1.100000 Total energy: -372.304837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.304837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.362975 (E_RNA) where: Base-Base interactions energy: -251.884 where: short stacking energy: -121.805 Base-Backbone interact. energy: -0.368 local terms energy: -120.111045 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -35.398 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: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -334.781872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.781872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.080622 (E_RNA) where: Base-Base interactions energy: -218.459 where: short stacking energy: -109.877 Base-Backbone interact. energy: -0.641 local terms energy: -115.981229 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -30.299 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -296.120193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.120193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.535228 (E_RNA) where: Base-Base interactions energy: -185.736 where: short stacking energy: -94.766 Base-Backbone interact. energy: -0.618 local terms energy: -110.180754 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -300.579096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.579096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.736588 (E_RNA) where: Base-Base interactions energy: -207.742 where: short stacking energy: -97.185 Base-Backbone interact. energy: -0.024 local terms energy: -92.969729 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -286.670159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.670159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.735483 (E_RNA) where: Base-Base interactions energy: -194.575 where: short stacking energy: -93.219 Base-Backbone interact. energy: -2.407 local terms energy: -89.753108 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -271.148568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.148568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.154833 (E_RNA) where: Base-Base interactions energy: -178.772 where: short stacking energy: -78.748 Base-Backbone interact. energy: -0.671 local terms energy: -91.711266 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -18.990 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: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -404.526998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.526998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.526998 (E_RNA) where: Base-Base interactions energy: -271.305 where: short stacking energy: -130.751 Base-Backbone interact. energy: -1.415 local terms energy: -131.806709 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 0.000 (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: 133 Temperature: 0.950000 Total energy: -393.279023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.279023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.328634 (E_RNA) where: Base-Base interactions energy: -269.795 where: short stacking energy: -126.812 Base-Backbone interact. energy: 0.210 local terms energy: -123.744280 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -34.152 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: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -369.305616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.305616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.386785 (E_RNA) where: Base-Base interactions energy: -246.112 where: short stacking energy: -117.194 Base-Backbone interact. energy: -0.223 local terms energy: -123.052229 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -32.211 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: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -380.610452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.610452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.778546 (E_RNA) where: Base-Base interactions energy: -256.904 where: short stacking energy: -122.960 Base-Backbone interact. energy: -0.342 local terms energy: -123.531781 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -35.605 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: 133 Temperature: 1.100000 Total energy: -365.204287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.204287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.305371 (E_RNA) where: Base-Base interactions energy: -239.719 where: short stacking energy: -117.359 Base-Backbone interact. energy: -0.011 local terms energy: -125.574918 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -34.879 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: 133 Temperature: 1.150000 Total energy: -284.018227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.018227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.149729 (E_RNA) where: Base-Base interactions energy: -178.398 where: short stacking energy: -83.445 Base-Backbone interact. energy: -0.236 local terms energy: -105.515213 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -21.936 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: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -347.252914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.252914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.271016 (E_RNA) where: Base-Base interactions energy: -233.816 where: short stacking energy: -112.943 Base-Backbone interact. energy: -0.129 local terms energy: -113.326420 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -30.575 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: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -277.418831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.418831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.557436 (E_RNA) where: Base-Base interactions energy: -179.182 where: short stacking energy: -89.449 Base-Backbone interact. energy: -0.290 local terms energy: -98.085341 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -23.850 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: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -284.326019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.326019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.386897 (E_RNA) where: Base-Base interactions energy: -186.419 where: short stacking energy: -82.915 Base-Backbone interact. energy: -0.415 local terms energy: -97.553377 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -19.329 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: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -269.084940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.084940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.120606 (E_RNA) where: Base-Base interactions energy: -181.849 where: short stacking energy: -90.823 Base-Backbone interact. energy: -0.151 local terms energy: -87.121017 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -22.194 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: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -405.341193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.341193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.345186 (E_RNA) where: Base-Base interactions energy: -272.014 where: short stacking energy: -125.093 Base-Backbone interact. energy: -1.153 local terms energy: -132.178698 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -406.335972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.335972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.352035 (E_RNA) where: Base-Base interactions energy: -272.336 where: short stacking energy: -123.753 Base-Backbone interact. energy: -1.194 local terms energy: -132.822315 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -38.857 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: 134 Temperature: 1.000000 Total energy: -389.323999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.323999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.374438 (E_RNA) where: Base-Base interactions energy: -260.350 where: short stacking energy: -129.234 Base-Backbone interact. energy: -0.442 local terms energy: -128.582943 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -374.953437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.953437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.295736 (E_RNA) where: Base-Base interactions energy: -248.658 where: short stacking energy: -130.712 Base-Backbone interact. energy: 1.307 local terms energy: -127.945251 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -345.468707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.468707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.844299 (E_RNA) where: Base-Base interactions energy: -226.491 where: short stacking energy: -117.459 Base-Backbone interact. energy: -0.012 local terms energy: -119.341846 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -33.632 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: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -282.913817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.913817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.919287 (E_RNA) where: Base-Base interactions energy: -182.966 where: short stacking energy: -94.329 Base-Backbone interact. energy: -0.370 local terms energy: -99.583447 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -19.708 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: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -302.296630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.296630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.389420 (E_RNA) where: Base-Base interactions energy: -206.410 where: short stacking energy: -92.140 Base-Backbone interact. energy: -0.047 local terms energy: -95.932974 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -21.382 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: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -328.790793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.790793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.802322 (E_RNA) where: Base-Base interactions energy: -212.918 where: short stacking energy: -93.947 Base-Backbone interact. energy: -1.108 local terms energy: -114.776643 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -30.802 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: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -264.976897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.976897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.084598 (E_RNA) where: Base-Base interactions energy: -181.174 where: short stacking energy: -93.129 Base-Backbone interact. energy: -0.439 local terms energy: -83.471646 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -2.196 tors. eta vs tors. theta energy: -17.130 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: 134 Temperature: 1.350000 Total energy: -266.354997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.354997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.382085 (E_RNA) where: Base-Base interactions energy: -181.708 where: short stacking energy: -85.141 Base-Backbone interact. energy: -0.112 local terms energy: -84.562286 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -15.644 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: 135 Temperature: 0.900000 Total energy: -412.327629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.327629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.378420 (E_RNA) where: Base-Base interactions energy: -272.729 where: short stacking energy: -136.398 Base-Backbone interact. energy: -0.102 local terms energy: -139.547746 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -40.044 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: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -394.709980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.709980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.709980 (E_RNA) where: Base-Base interactions energy: -259.952 where: short stacking energy: -125.970 Base-Backbone interact. energy: -0.622 local terms energy: -134.136282 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: -0.000 (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: 135 Temperature: 1.000000 Total energy: -395.941552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.941552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.036619 (E_RNA) where: Base-Base interactions energy: -258.231 where: short stacking energy: -126.041 Base-Backbone interact. energy: -0.342 local terms energy: -137.463591 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -37.832 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: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -372.085756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.085756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.173278 (E_RNA) where: Base-Base interactions energy: -259.147 where: short stacking energy: -126.596 Base-Backbone interact. energy: -0.191 local terms energy: -112.835268 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -370.202866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.202866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.327562 (E_RNA) where: Base-Base interactions energy: -257.186 where: short stacking energy: -128.239 Base-Backbone interact. energy: -0.282 local terms energy: -112.859860 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -327.007625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.007625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.076878 (E_RNA) where: Base-Base interactions energy: -214.338 where: short stacking energy: -108.732 Base-Backbone interact. energy: -0.173 local terms energy: -112.565551 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -26.947 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: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -272.831686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.831686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.007942 (E_RNA) where: Base-Base interactions energy: -176.769 where: short stacking energy: -91.903 Base-Backbone interact. energy: -0.181 local terms energy: -96.057677 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -17.628 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: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -275.274960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.274960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.374351 (E_RNA) where: Base-Base interactions energy: -177.482 where: short stacking energy: -94.556 Base-Backbone interact. energy: -0.065 local terms energy: -97.827129 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -21.075 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: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -258.565055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.565055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.797487 (E_RNA) where: Base-Base interactions energy: -170.925 where: short stacking energy: -78.978 Base-Backbone interact. energy: -0.387 local terms energy: -87.484996 where: bonds (distance) C4'-P energy: -10.499 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -20.169 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: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -251.667822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.667822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.984313 (E_RNA) where: Base-Base interactions energy: -152.476 where: short stacking energy: -64.505 Base-Backbone interact. energy: -0.855 local terms energy: -98.653686 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -11.705 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: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -390.499423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.499423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.515573 (E_RNA) where: Base-Base interactions energy: -273.436 where: short stacking energy: -122.633 Base-Backbone interact. energy: -1.294 local terms energy: -115.785797 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -32.183 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: 136 Temperature: 0.950000 Total energy: -400.570079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.570079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.623332 (E_RNA) where: Base-Base interactions energy: -271.412 where: short stacking energy: -125.184 Base-Backbone interact. energy: -0.022 local terms energy: -129.189740 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -39.489 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: 136 Temperature: 1.000000 Total energy: -394.127303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.127303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.214475 (E_RNA) where: Base-Base interactions energy: -270.692 where: short stacking energy: -126.089 Base-Backbone interact. energy: -1.672 local terms energy: -121.850254 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -34.995 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: 136 Temperature: 1.050000 Total energy: -366.284395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.284395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.633026 (E_RNA) where: Base-Base interactions energy: -236.506 where: short stacking energy: -112.039 Base-Backbone interact. energy: -0.029 local terms energy: -130.098640 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -375.871312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.871312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.871312 (E_RNA) where: Base-Base interactions energy: -250.804 where: short stacking energy: -128.043 Base-Backbone interact. energy: -0.003 local terms energy: -125.064327 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -38.699 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: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -349.923851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.923851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.129002 (E_RNA) where: Base-Base interactions energy: -233.503 where: short stacking energy: -110.622 Base-Backbone interact. energy: 0.676 local terms energy: -117.302690 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -279.658161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.658161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.780299 (E_RNA) where: Base-Base interactions energy: -180.364 where: short stacking energy: -84.439 Base-Backbone interact. energy: -1.193 local terms energy: -98.222829 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -274.597984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.597984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.681060 (E_RNA) where: Base-Base interactions energy: -177.983 where: short stacking energy: -88.174 Base-Backbone interact. energy: -0.098 local terms energy: -96.599557 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -22.612 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: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -264.851702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.851702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.145221 (E_RNA) where: Base-Base interactions energy: -170.056 where: short stacking energy: -78.958 Base-Backbone interact. energy: -0.539 local terms energy: -94.549959 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -246.564386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.564386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.607040 (E_RNA) where: Base-Base interactions energy: -159.428 where: short stacking energy: -71.301 Base-Backbone interact. energy: -0.253 local terms energy: -87.926451 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -15.508 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: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -407.697126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.697126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.776635 (E_RNA) where: Base-Base interactions energy: -272.584 where: short stacking energy: -131.208 Base-Backbone interact. energy: -1.683 local terms energy: -133.509746 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -401.504441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.504441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.542353 (E_RNA) where: Base-Base interactions energy: -272.191 where: short stacking energy: -134.993 Base-Backbone interact. energy: -0.422 local terms energy: -128.928822 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -38.748 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: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -395.749661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.749661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.904673 (E_RNA) where: Base-Base interactions energy: -267.879 where: short stacking energy: -133.087 Base-Backbone interact. energy: -0.167 local terms energy: -127.858639 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -40.391 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: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -375.780179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.780179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.936208 (E_RNA) where: Base-Base interactions energy: -256.205 where: short stacking energy: -121.128 Base-Backbone interact. energy: -0.183 local terms energy: -119.547781 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -357.409445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.409445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.461371 (E_RNA) where: Base-Base interactions energy: -231.150 where: short stacking energy: -105.770 Base-Backbone interact. energy: -0.038 local terms energy: -126.273452 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -32.986 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: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -369.177499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.177499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.195420 (E_RNA) where: Base-Base interactions energy: -250.780 where: short stacking energy: -113.028 Base-Backbone interact. energy: -0.100 local terms energy: -118.315537 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -33.275 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: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -276.397668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.397668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.529105 (E_RNA) where: Base-Base interactions energy: -184.192 where: short stacking energy: -83.646 Base-Backbone interact. energy: -0.164 local terms energy: -92.172982 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -20.277 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: 137 Temperature: 1.250000 Total energy: -282.358373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.358373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.672870 (E_RNA) where: Base-Base interactions energy: -169.237 where: short stacking energy: -89.290 Base-Backbone interact. energy: -1.783 local terms energy: -111.653570 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -254.929626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.929626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.071016 (E_RNA) where: Base-Base interactions energy: -165.028 where: short stacking energy: -76.111 Base-Backbone interact. energy: -0.953 local terms energy: -89.090385 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -11.789 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: 137 Temperature: 1.350000 Total energy: -256.278711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.278711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.386013 (E_RNA) where: Base-Base interactions energy: -163.234 where: short stacking energy: -68.858 Base-Backbone interact. energy: -0.432 local terms energy: -92.720395 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -15.879 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: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -411.754653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.754653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.780875 (E_RNA) where: Base-Base interactions energy: -279.437 where: short stacking energy: -129.635 Base-Backbone interact. energy: -0.072 local terms energy: -132.271911 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -403.998886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.998886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.027735 (E_RNA) where: Base-Base interactions energy: -267.796 where: short stacking energy: -125.121 Base-Backbone interact. energy: -1.079 local terms energy: -135.152474 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -37.199 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: 138 Temperature: 1.000000 Total energy: -403.249329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.249329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.256508 (E_RNA) where: Base-Base interactions energy: -267.978 where: short stacking energy: -132.640 Base-Backbone interact. energy: -1.585 local terms energy: -133.693889 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -40.106 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: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -359.211754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.211754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.229601 (E_RNA) where: Base-Base interactions energy: -229.019 where: short stacking energy: -99.106 Base-Backbone interact. energy: -0.683 local terms energy: -129.527414 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -30.758 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: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -379.087336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.087336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.159338 (E_RNA) where: Base-Base interactions energy: -252.607 where: short stacking energy: -121.060 Base-Backbone interact. energy: -0.578 local terms energy: -125.974233 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -37.785 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: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -325.852372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.852372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.013484 (E_RNA) where: Base-Base interactions energy: -225.105 where: short stacking energy: -98.891 Base-Backbone interact. energy: -0.137 local terms energy: -100.772033 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -23.987 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: 138 Temperature: 1.200000 Total energy: -305.669842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.669842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.002821 (E_RNA) where: Base-Base interactions energy: -202.449 where: short stacking energy: -98.791 Base-Backbone interact. energy: 0.442 local terms energy: -103.995261 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -22.512 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: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -298.773725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.773725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.866110 (E_RNA) where: Base-Base interactions energy: -193.031 where: short stacking energy: -92.991 Base-Backbone interact. energy: -0.579 local terms energy: -105.255879 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -22.049 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: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -271.627847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.627847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.020378 (E_RNA) where: Base-Base interactions energy: -184.615 where: short stacking energy: -90.093 Base-Backbone interact. energy: -0.133 local terms energy: -87.271856 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -254.338189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.338189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.618945 (E_RNA) where: Base-Base interactions energy: -147.358 where: short stacking energy: -64.787 Base-Backbone interact. energy: -0.114 local terms energy: -107.147500 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -409.279092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.279092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.279092 (E_RNA) where: Base-Base interactions energy: -276.423 where: short stacking energy: -138.251 Base-Backbone interact. energy: -0.290 local terms energy: -132.566265 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: -0.000 (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: 139 Temperature: 0.950000 Total energy: -389.269558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.269558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.375324 (E_RNA) where: Base-Base interactions energy: -256.884 where: short stacking energy: -121.502 Base-Backbone interact. energy: -0.652 local terms energy: -131.839134 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -392.681455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.681455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.681741 (E_RNA) where: Base-Base interactions energy: -260.324 where: short stacking energy: -136.953 Base-Backbone interact. energy: -0.001 local terms energy: -132.357103 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -38.708 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: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -375.230045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.230045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.255466 (E_RNA) where: Base-Base interactions energy: -253.296 where: short stacking energy: -116.607 Base-Backbone interact. energy: -1.726 local terms energy: -120.233016 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -34.411 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: 139 Temperature: 1.100000 Total energy: -334.645265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.645265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.952400 (E_RNA) where: Base-Base interactions energy: -225.475 where: short stacking energy: -106.147 Base-Backbone interact. energy: -0.127 local terms energy: -109.349997 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -320.621807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.621807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.721035 (E_RNA) where: Base-Base interactions energy: -207.668 where: short stacking energy: -96.204 Base-Backbone interact. energy: 0.069 local terms energy: -113.121835 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -25.596 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: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -322.232241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.232241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.353526 (E_RNA) where: Base-Base interactions energy: -210.515 where: short stacking energy: -94.852 Base-Backbone interact. energy: -1.371 local terms energy: -110.467420 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -279.370912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.370912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.397543 (E_RNA) where: Base-Base interactions energy: -194.132 where: short stacking energy: -93.289 Base-Backbone interact. energy: -0.024 local terms energy: -85.241753 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -20.167 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: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -278.613495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.613495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.841362 (E_RNA) where: Base-Base interactions energy: -176.321 where: short stacking energy: -86.097 Base-Backbone interact. energy: -0.003 local terms energy: -102.518298 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -249.311189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.311189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.434176 (E_RNA) where: Base-Base interactions energy: -153.017 where: short stacking energy: -76.155 Base-Backbone interact. energy: -0.295 local terms energy: -96.122081 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -414.326275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.326275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.359788 (E_RNA) where: Base-Base interactions energy: -275.270 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.543 local terms energy: -138.547348 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -38.698 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: 140 Temperature: 0.950000 Total energy: -400.782607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.782607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.331306 (E_RNA) where: Base-Base interactions energy: -270.296 where: short stacking energy: -129.483 Base-Backbone interact. energy: -0.050 local terms energy: -130.985012 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -389.365339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.365339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.401808 (E_RNA) where: Base-Base interactions energy: -265.956 where: short stacking energy: -126.930 Base-Backbone interact. energy: -0.439 local terms energy: -123.007061 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -388.216945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.216945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.407028 (E_RNA) where: Base-Base interactions energy: -271.552 where: short stacking energy: -133.394 Base-Backbone interact. energy: -0.004 local terms energy: -116.851478 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -348.797544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.797544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.813254 (E_RNA) where: Base-Base interactions energy: -238.971 where: short stacking energy: -114.740 Base-Backbone interact. energy: -0.270 local terms energy: -109.572828 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -27.157 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: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -331.315771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.315771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.385227 (E_RNA) where: Base-Base interactions energy: -218.967 where: short stacking energy: -95.963 Base-Backbone interact. energy: -0.201 local terms energy: -112.217636 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -288.395607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.395607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.429861 (E_RNA) where: Base-Base interactions energy: -191.009 where: short stacking energy: -88.178 Base-Backbone interact. energy: -0.490 local terms energy: -96.931369 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -23.119 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: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -325.534414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.534414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.534414 (E_RNA) where: Base-Base interactions energy: -225.275 where: short stacking energy: -93.421 Base-Backbone interact. energy: -0.441 local terms energy: -99.818192 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -13.548 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -257.679356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.679356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.866600 (E_RNA) where: Base-Base interactions energy: -168.318 where: short stacking energy: -82.626 Base-Backbone interact. energy: -2.062 local terms energy: -87.486172 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -260.602371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.602371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.050726 (E_RNA) where: Base-Base interactions energy: -154.706 where: short stacking energy: -75.658 Base-Backbone interact. energy: -1.342 local terms energy: -105.002411 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -19.487 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: 141 Temperature: 0.900000 Total energy: -415.338842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.338842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.338842 (E_RNA) where: Base-Base interactions energy: -279.901 where: short stacking energy: -135.298 Base-Backbone interact. energy: -0.504 local terms energy: -134.934128 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -39.703 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: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -394.138453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.138453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.143174 (E_RNA) where: Base-Base interactions energy: -257.864 where: short stacking energy: -120.487 Base-Backbone interact. energy: -0.658 local terms energy: -135.621094 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -38.032 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: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -375.613814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.613814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.639821 (E_RNA) where: Base-Base interactions energy: -251.344 where: short stacking energy: -122.923 Base-Backbone interact. energy: -0.986 local terms energy: -123.310254 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -35.371 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: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -379.873725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.873725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.921467 (E_RNA) where: Base-Base interactions energy: -252.021 where: short stacking energy: -129.277 Base-Backbone interact. energy: -0.281 local terms energy: -127.619417 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -341.118632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.118632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.469530 (E_RNA) where: Base-Base interactions energy: -223.973 where: short stacking energy: -118.087 Base-Backbone interact. energy: -0.578 local terms energy: -116.918773 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -322.391278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.391278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.433901 (E_RNA) where: Base-Base interactions energy: -207.710 where: short stacking energy: -105.108 Base-Backbone interact. energy: -0.203 local terms energy: -114.521303 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -346.331674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.331674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.352375 (E_RNA) where: Base-Base interactions energy: -234.583 where: short stacking energy: -101.631 Base-Backbone interact. energy: -0.155 local terms energy: -111.613895 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -25.094 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: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -310.731927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.731927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.956100 (E_RNA) where: Base-Base interactions energy: -204.631 where: short stacking energy: -97.425 Base-Backbone interact. energy: -0.799 local terms energy: -105.526765 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -26.898 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: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -300.789022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.789022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.042576 (E_RNA) where: Base-Base interactions energy: -197.387 where: short stacking energy: -99.059 Base-Backbone interact. energy: 2.283 local terms energy: -105.939083 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -30.958 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: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -264.180628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.180628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.236919 (E_RNA) where: Base-Base interactions energy: -174.703 where: short stacking energy: -81.546 Base-Backbone interact. energy: -0.561 local terms energy: -88.973090 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -13.408 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: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -403.023048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.023048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.301175 (E_RNA) where: Base-Base interactions energy: -266.262 where: short stacking energy: -126.832 Base-Backbone interact. energy: -0.709 local terms energy: -136.331102 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -401.566998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.566998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.865269 (E_RNA) where: Base-Base interactions energy: -268.898 where: short stacking energy: -127.156 Base-Backbone interact. energy: -0.087 local terms energy: -132.880656 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -38.160 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: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -386.246124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.246124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.252058 (E_RNA) where: Base-Base interactions energy: -260.747 where: short stacking energy: -118.251 Base-Backbone interact. energy: -1.159 local terms energy: -124.346799 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -389.212233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.212233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.264429 (E_RNA) where: Base-Base interactions energy: -256.742 where: short stacking energy: -125.797 Base-Backbone interact. energy: -0.393 local terms energy: -132.129207 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -39.066 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: 142 Temperature: 1.100000 Total energy: -348.170338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.170338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.211348 (E_RNA) where: Base-Base interactions energy: -222.862 where: short stacking energy: -102.795 Base-Backbone interact. energy: -0.412 local terms energy: -124.936714 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -31.238 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: 142 Temperature: 1.150000 Total energy: -314.724508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.724508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.833465 (E_RNA) where: Base-Base interactions energy: -206.802 where: short stacking energy: -98.627 Base-Backbone interact. energy: -0.092 local terms energy: -107.939446 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -23.897 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: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -311.559225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.559225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.559225 (E_RNA) where: Base-Base interactions energy: -215.436 where: short stacking energy: -93.974 Base-Backbone interact. energy: -0.451 local terms energy: -95.672149 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -20.935 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: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -279.191398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.191398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.290847 (E_RNA) where: Base-Base interactions energy: -194.504 where: short stacking energy: -92.300 Base-Backbone interact. energy: -0.311 local terms energy: -84.476054 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -18.535 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: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -274.884896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.884896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.097635 (E_RNA) where: Base-Base interactions energy: -178.735 where: short stacking energy: -88.366 Base-Backbone interact. energy: -1.436 local terms energy: -94.926938 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -22.485 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: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -295.723471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.723471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.746420 (E_RNA) where: Base-Base interactions energy: -209.839 where: short stacking energy: -94.368 Base-Backbone interact. energy: 0.903 local terms energy: -86.810057 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -20.856 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: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -411.508546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.508546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.823338 (E_RNA) where: Base-Base interactions energy: -275.192 where: short stacking energy: -136.906 Base-Backbone interact. energy: -0.913 local terms energy: -135.717821 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -399.929541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.929541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.014156 (E_RNA) where: Base-Base interactions energy: -276.424 where: short stacking energy: -122.436 Base-Backbone interact. energy: -0.262 local terms energy: -123.327656 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -36.576 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: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -394.318553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.318553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.379254 (E_RNA) where: Base-Base interactions energy: -264.535 where: short stacking energy: -125.355 Base-Backbone interact. energy: -1.253 local terms energy: -128.591511 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -36.545 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: 143 Temperature: 1.050000 Total energy: -386.404852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.404852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.418300 (E_RNA) where: Base-Base interactions energy: -264.112 where: short stacking energy: -126.844 Base-Backbone interact. energy: -0.828 local terms energy: -121.478519 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -35.588 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: 143 Temperature: 1.100000 Total energy: -373.931307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.931307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.015966 (E_RNA) where: Base-Base interactions energy: -243.057 where: short stacking energy: -114.788 Base-Backbone interact. energy: -1.283 local terms energy: -129.676114 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -38.029 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: 143 Temperature: 1.150000 Total energy: -327.637372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.637372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.692251 (E_RNA) where: Base-Base interactions energy: -225.686 where: short stacking energy: -92.757 Base-Backbone interact. energy: -0.548 local terms energy: -101.457465 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -27.693 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: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -290.536064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.536064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.638503 (E_RNA) where: Base-Base interactions energy: -180.079 where: short stacking energy: -91.615 Base-Backbone interact. energy: -0.638 local terms energy: -109.921763 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -24.330 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: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -276.598457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.598457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.696554 (E_RNA) where: Base-Base interactions energy: -186.814 where: short stacking energy: -89.896 Base-Backbone interact. energy: -0.868 local terms energy: -89.014030 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -20.732 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: 143 Temperature: 1.300000 Total energy: -263.106558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.106558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.341377 (E_RNA) where: Base-Base interactions energy: -175.517 where: short stacking energy: -94.273 Base-Backbone interact. energy: -0.943 local terms energy: -86.881646 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -19.193 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: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -260.284881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.284881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.331884 (E_RNA) where: Base-Base interactions energy: -166.956 where: short stacking energy: -79.286 Base-Backbone interact. energy: -0.983 local terms energy: -92.393165 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -21.114 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: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -405.558338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.558338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.592004 (E_RNA) where: Base-Base interactions energy: -268.454 where: short stacking energy: -126.939 Base-Backbone interact. energy: -0.922 local terms energy: -136.215043 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -35.155 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: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -399.020140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.020140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.207510 (E_RNA) where: Base-Base interactions energy: -261.355 where: short stacking energy: -119.785 Base-Backbone interact. energy: -0.599 local terms energy: -137.253739 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -388.322894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.322894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.346291 (E_RNA) where: Base-Base interactions energy: -265.275 where: short stacking energy: -130.653 Base-Backbone interact. energy: -0.385 local terms energy: -122.686655 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -40.566 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: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -388.333064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.333064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.483649 (E_RNA) where: Base-Base interactions energy: -265.645 where: short stacking energy: -131.764 Base-Backbone interact. energy: -0.326 local terms energy: -122.513099 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -40.239 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: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -334.230513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.230513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.311353 (E_RNA) where: Base-Base interactions energy: -223.143 where: short stacking energy: -94.392 Base-Backbone interact. energy: -0.111 local terms energy: -111.056666 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -29.965 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: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -349.884677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.884677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.976949 (E_RNA) where: Base-Base interactions energy: -228.428 where: short stacking energy: -113.144 Base-Backbone interact. energy: -1.140 local terms energy: -120.409136 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -36.310 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: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -300.085356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.085356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.214661 (E_RNA) where: Base-Base interactions energy: -207.934 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.272 local terms energy: -92.008884 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -22.253 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: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -304.818318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.818318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.885286 (E_RNA) where: Base-Base interactions energy: -200.669 where: short stacking energy: -94.349 Base-Backbone interact. energy: -0.285 local terms energy: -103.930978 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -269.534349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.534349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.542414 (E_RNA) where: Base-Base interactions energy: -175.444 where: short stacking energy: -73.464 Base-Backbone interact. energy: -2.352 local terms energy: -91.746278 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -250.160285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.160285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.478723 (E_RNA) where: Base-Base interactions energy: -163.146 where: short stacking energy: -72.904 Base-Backbone interact. energy: -0.394 local terms energy: -86.938819 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -9.949 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: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -409.313196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.313196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.607020 (E_RNA) where: Base-Base interactions energy: -275.501 where: short stacking energy: -124.166 Base-Backbone interact. energy: -0.287 local terms energy: -133.818837 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -400.238997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.238997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.238997 (E_RNA) where: Base-Base interactions energy: -273.271 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.329 local terms energy: -126.638749 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: -0.000 (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: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -405.353453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.353453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.456677 (E_RNA) where: Base-Base interactions energy: -273.686 where: short stacking energy: -127.816 Base-Backbone interact. energy: -1.350 local terms energy: -130.420294 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -376.335966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.335966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.353622 (E_RNA) where: Base-Base interactions energy: -252.098 where: short stacking energy: -113.834 Base-Backbone interact. energy: -1.002 local terms energy: -123.253619 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -354.807662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.807662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.830445 (E_RNA) where: Base-Base interactions energy: -241.707 where: short stacking energy: -115.809 Base-Backbone interact. energy: -0.192 local terms energy: -112.932241 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -32.442 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: 145 Temperature: 1.150000 Total energy: -305.835856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.835856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.896851 (E_RNA) where: Base-Base interactions energy: -194.170 where: short stacking energy: -93.199 Base-Backbone interact. energy: -0.113 local terms energy: -111.614067 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -328.625890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.625890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.747905 (E_RNA) where: Base-Base interactions energy: -213.225 where: short stacking energy: -100.743 Base-Backbone interact. energy: -0.350 local terms energy: -115.173362 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -315.494395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.494395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.706276 (E_RNA) where: Base-Base interactions energy: -214.081 where: short stacking energy: -98.479 Base-Backbone interact. energy: -0.628 local terms energy: -100.997152 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -23.954 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: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -252.626209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.626209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.675897 (E_RNA) where: Base-Base interactions energy: -167.795 where: short stacking energy: -79.870 Base-Backbone interact. energy: -0.422 local terms energy: -84.459761 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -19.289 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: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -266.293229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.293229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.473291 (E_RNA) where: Base-Base interactions energy: -168.243 where: short stacking energy: -82.975 Base-Backbone interact. energy: -0.201 local terms energy: -98.029550 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -14.169 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: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -409.831366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.831366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.889326 (E_RNA) where: Base-Base interactions energy: -276.073 where: short stacking energy: -128.600 Base-Backbone interact. energy: -0.008 local terms energy: -133.808799 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -403.418398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.418398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.456165 (E_RNA) where: Base-Base interactions energy: -268.370 where: short stacking energy: -124.498 Base-Backbone interact. energy: -0.330 local terms energy: -134.755856 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -388.525816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.525816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.701420 (E_RNA) where: Base-Base interactions energy: -257.895 where: short stacking energy: -123.495 Base-Backbone interact. energy: -0.001 local terms energy: -130.805447 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -35.555 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: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -377.260381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.260381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.287134 (E_RNA) where: Base-Base interactions energy: -260.011 where: short stacking energy: -120.761 Base-Backbone interact. energy: -0.095 local terms energy: -117.181188 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -35.440 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: 146 Temperature: 1.100000 Total energy: -342.847815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.847815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.856323 (E_RNA) where: Base-Base interactions energy: -246.725 where: short stacking energy: -109.145 Base-Backbone interact. energy: -0.431 local terms energy: -95.700807 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -29.538 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: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -361.531673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.531673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.569923 (E_RNA) where: Base-Base interactions energy: -242.483 where: short stacking energy: -117.454 Base-Backbone interact. energy: -0.025 local terms energy: -119.061975 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -32.373 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: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -316.815075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.815075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.054714 (E_RNA) where: Base-Base interactions energy: -203.254 where: short stacking energy: -101.784 Base-Backbone interact. energy: -0.645 local terms energy: -113.155702 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -26.434 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: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -312.362011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.362011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.362011 (E_RNA) where: Base-Base interactions energy: -213.469 where: short stacking energy: -98.633 Base-Backbone interact. energy: 0.847 local terms energy: -99.740090 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.000 (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: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -292.705863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.705863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.852443 (E_RNA) where: Base-Base interactions energy: -183.432 where: short stacking energy: -88.282 Base-Backbone interact. energy: -0.475 local terms energy: -108.945852 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -19.551 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: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -224.295034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.295034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.516352 (E_RNA) where: Base-Base interactions energy: -156.531 where: short stacking energy: -73.701 Base-Backbone interact. energy: -1.766 local terms energy: -66.219618 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: -8.487 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: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -414.786813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.786813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.916221 (E_RNA) where: Base-Base interactions energy: -282.314 where: short stacking energy: -131.425 Base-Backbone interact. energy: -0.365 local terms energy: -132.236859 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -398.458694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.458694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.499913 (E_RNA) where: Base-Base interactions energy: -266.628 where: short stacking energy: -128.870 Base-Backbone interact. energy: -2.005 local terms energy: -129.867797 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -38.685 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: 147 Temperature: 1.000000 Total energy: -387.379056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.379056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.410248 (E_RNA) where: Base-Base interactions energy: -262.956 where: short stacking energy: -133.657 Base-Backbone interact. energy: -0.001 local terms energy: -124.452764 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -38.886 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: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -392.253876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.253876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.322035 (E_RNA) where: Base-Base interactions energy: -265.132 where: short stacking energy: -129.596 Base-Backbone interact. energy: -0.392 local terms energy: -126.798496 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -335.749114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.749114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.912752 (E_RNA) where: Base-Base interactions energy: -220.595 where: short stacking energy: -101.739 Base-Backbone interact. energy: -0.575 local terms energy: -114.742166 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -350.841870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.841870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.021446 (E_RNA) where: Base-Base interactions energy: -234.910 where: short stacking energy: -114.476 Base-Backbone interact. energy: -0.938 local terms energy: -115.173117 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -335.396160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.396160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.521185 (E_RNA) where: Base-Base interactions energy: -227.622 where: short stacking energy: -109.931 Base-Backbone interact. energy: -0.126 local terms energy: -107.773214 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -29.549 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: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -282.165603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.165603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.279714 (E_RNA) where: Base-Base interactions energy: -179.000 where: short stacking energy: -92.043 Base-Backbone interact. energy: -0.081 local terms energy: -103.198562 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -31.566 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: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -271.926821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.926821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.159148 (E_RNA) where: Base-Base interactions energy: -169.784 where: short stacking energy: -74.104 Base-Backbone interact. energy: -0.061 local terms energy: -102.313644 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -17.945 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: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -262.369758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.369758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.482462 (E_RNA) where: Base-Base interactions energy: -171.665 where: short stacking energy: -84.777 Base-Backbone interact. energy: -0.203 local terms energy: -90.614407 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -406.318039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.318039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.324195 (E_RNA) where: Base-Base interactions energy: -275.248 where: short stacking energy: -129.547 Base-Backbone interact. energy: -0.618 local terms energy: -130.458272 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -36.795 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: 148 Temperature: 0.950000 Total energy: -403.098617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.098617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.150207 (E_RNA) where: Base-Base interactions energy: -266.686 where: short stacking energy: -132.856 Base-Backbone interact. energy: -0.279 local terms energy: -136.185746 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -38.583 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: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -393.781598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.781598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.970279 (E_RNA) where: Base-Base interactions energy: -267.534 where: short stacking energy: -132.553 Base-Backbone interact. energy: -0.824 local terms energy: -125.612284 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -366.950246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.950246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.976237 (E_RNA) where: Base-Base interactions energy: -247.210 where: short stacking energy: -116.295 Base-Backbone interact. energy: -1.114 local terms energy: -118.652916 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -30.961 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: 148 Temperature: 1.100000 Total energy: -364.606045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.606045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.698962 (E_RNA) where: Base-Base interactions energy: -255.315 where: short stacking energy: -125.307 Base-Backbone interact. energy: -1.339 local terms energy: -108.045223 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -348.153772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.153772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.258633 (E_RNA) where: Base-Base interactions energy: -233.943 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.796 local terms energy: -113.519680 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -320.165256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.165256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.339932 (E_RNA) where: Base-Base interactions energy: -203.196 where: short stacking energy: -98.399 Base-Backbone interact. energy: 1.536 local terms energy: -118.679864 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -280.652993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.652993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.740183 (E_RNA) where: Base-Base interactions energy: -178.065 where: short stacking energy: -96.660 Base-Backbone interact. energy: -0.151 local terms energy: -102.524207 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -22.046 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: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -277.052666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.052666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.258948 (E_RNA) where: Base-Base interactions energy: -178.705 where: short stacking energy: -93.343 Base-Backbone interact. energy: -2.067 local terms energy: -96.486968 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -262.648445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.648445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.898567 (E_RNA) where: Base-Base interactions energy: -168.936 where: short stacking energy: -81.238 Base-Backbone interact. energy: -0.179 local terms energy: -93.783866 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -414.551223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.551223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.566071 (E_RNA) where: Base-Base interactions energy: -277.422 where: short stacking energy: -124.009 Base-Backbone interact. energy: -0.689 local terms energy: -136.455640 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -39.860 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: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -400.962040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.962040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.976444 (E_RNA) where: Base-Base interactions energy: -270.373 where: short stacking energy: -119.644 Base-Backbone interact. energy: -0.585 local terms energy: -130.018814 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -38.924 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: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -398.567569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.567569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.613637 (E_RNA) where: Base-Base interactions energy: -264.010 where: short stacking energy: -126.390 Base-Backbone interact. energy: -0.070 local terms energy: -134.533090 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -387.340712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.340712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.375428 (E_RNA) where: Base-Base interactions energy: -262.782 where: short stacking energy: -127.155 Base-Backbone interact. energy: -0.574 local terms energy: -124.018936 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -38.545 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: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -375.431915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.431915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.729233 (E_RNA) where: Base-Base interactions energy: -251.808 where: short stacking energy: -129.062 Base-Backbone interact. energy: -0.132 local terms energy: -123.788681 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -361.243566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.243566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.386730 (E_RNA) where: Base-Base interactions energy: -246.975 where: short stacking energy: -110.507 Base-Backbone interact. energy: -0.408 local terms energy: -114.004064 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -328.581167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.581167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.789819 (E_RNA) where: Base-Base interactions energy: -217.163 where: short stacking energy: -116.295 Base-Backbone interact. energy: -0.030 local terms energy: -111.596921 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -276.805531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.805531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.968587 (E_RNA) where: Base-Base interactions energy: -173.944 where: short stacking energy: -87.438 Base-Backbone interact. energy: -0.097 local terms energy: -102.927061 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -17.852 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: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -257.883867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.883867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.959904 (E_RNA) where: Base-Base interactions energy: -171.321 where: short stacking energy: -81.899 Base-Backbone interact. energy: -0.027 local terms energy: -86.611868 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -16.594 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: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -290.348642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.348642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.467329 (E_RNA) where: Base-Base interactions energy: -202.129 where: short stacking energy: -95.301 Base-Backbone interact. energy: -0.202 local terms energy: -88.136481 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -13.717 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -21.960 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: 150 Temperature: 0.900000 Total energy: -407.210843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.210843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.327233 (E_RNA) where: Base-Base interactions energy: -270.250 where: short stacking energy: -125.212 Base-Backbone interact. energy: -0.151 local terms energy: -136.926269 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -38.531 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: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -403.063533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.063533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.596640 (E_RNA) where: Base-Base interactions energy: -269.796 where: short stacking energy: -126.949 Base-Backbone interact. energy: -0.331 local terms energy: -133.469335 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -390.113414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.113414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.135025 (E_RNA) where: Base-Base interactions energy: -254.214 where: short stacking energy: -128.810 Base-Backbone interact. energy: -0.407 local terms energy: -135.514579 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -35.611 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: 150 Temperature: 1.050000 Total energy: -379.608206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.608206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.613334 (E_RNA) where: Base-Base interactions energy: -248.941 where: short stacking energy: -123.855 Base-Backbone interact. energy: -1.247 local terms energy: -129.425102 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -385.845498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.845498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.859454 (E_RNA) where: Base-Base interactions energy: -266.513 where: short stacking energy: -128.812 Base-Backbone interact. energy: 0.150 local terms energy: -119.496166 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -373.788532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.788532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.910361 (E_RNA) where: Base-Base interactions energy: -239.331 where: short stacking energy: -109.410 Base-Backbone interact. energy: -1.209 local terms energy: -133.370293 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -36.228 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: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -321.468533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.468533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.603046 (E_RNA) where: Base-Base interactions energy: -216.298 where: short stacking energy: -103.890 Base-Backbone interact. energy: -0.401 local terms energy: -104.904714 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -32.607 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: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -286.200970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.200970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.260326 (E_RNA) where: Base-Base interactions energy: -182.975 where: short stacking energy: -97.342 Base-Backbone interact. energy: -0.015 local terms energy: -103.270465 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -22.230 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: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -293.819337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.819337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.986788 (E_RNA) where: Base-Base interactions energy: -189.083 where: short stacking energy: -88.745 Base-Backbone interact. energy: 0.296 local terms energy: -105.200110 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -27.116 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -263.582970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.582970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.761422 (E_RNA) where: Base-Base interactions energy: -176.845 where: short stacking energy: -84.590 Base-Backbone interact. energy: -0.217 local terms energy: -86.699269 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -20.911 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: 151 Temperature: 0.900000 Total energy: -407.248849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.248849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.560717 (E_RNA) where: Base-Base interactions energy: -273.671 where: short stacking energy: -141.364 Base-Backbone interact. energy: -0.116 local terms energy: -133.773860 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -382.826008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.826008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.859120 (E_RNA) where: Base-Base interactions energy: -261.882 where: short stacking energy: -120.484 Base-Backbone interact. energy: -0.467 local terms energy: -120.510056 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -36.006 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: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -381.583185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.583185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.650554 (E_RNA) where: Base-Base interactions energy: -266.601 where: short stacking energy: -123.772 Base-Backbone interact. energy: -0.104 local terms energy: -114.946013 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -34.528 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: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -366.978169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.978169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.983133 (E_RNA) where: Base-Base interactions energy: -244.649 where: short stacking energy: -115.462 Base-Backbone interact. energy: 0.630 local terms energy: -122.963232 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -366.232442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.232442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.293274 (E_RNA) where: Base-Base interactions energy: -252.385 where: short stacking energy: -114.445 Base-Backbone interact. energy: -0.047 local terms energy: -113.860719 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -33.726 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: 151 Temperature: 1.150000 Total energy: -331.143207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.143207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.308947 (E_RNA) where: Base-Base interactions energy: -216.500 where: short stacking energy: -109.216 Base-Backbone interact. energy: -0.034 local terms energy: -114.774457 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -30.783 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: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -304.855752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.855752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.050789 (E_RNA) where: Base-Base interactions energy: -197.590 where: short stacking energy: -89.007 Base-Backbone interact. energy: -0.880 local terms energy: -106.581354 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -20.619 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: 151 Temperature: 1.250000 Total energy: -270.964401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.964401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.052757 (E_RNA) where: Base-Base interactions energy: -172.488 where: short stacking energy: -87.929 Base-Backbone interact. energy: -0.198 local terms energy: -98.366069 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -293.346000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.346000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.665194 (E_RNA) where: Base-Base interactions energy: -190.679 where: short stacking energy: -96.221 Base-Backbone interact. energy: -2.089 local terms energy: -100.897387 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -244.283384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.283384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.520455 (E_RNA) where: Base-Base interactions energy: -165.466 where: short stacking energy: -72.323 Base-Backbone interact. energy: -0.335 local terms energy: -78.720096 where: bonds (distance) C4'-P energy: -5.446 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -16.132 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: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -407.078927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.078927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.084343 (E_RNA) where: Base-Base interactions energy: -275.519 where: short stacking energy: -130.237 Base-Backbone interact. energy: -0.386 local terms energy: -131.179080 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -38.953 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: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -396.965497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.965497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.059843 (E_RNA) where: Base-Base interactions energy: -269.313 where: short stacking energy: -130.872 Base-Backbone interact. energy: -0.814 local terms energy: -126.933195 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -399.848305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.848305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.900683 (E_RNA) where: Base-Base interactions energy: -266.112 where: short stacking energy: -126.069 Base-Backbone interact. energy: -0.230 local terms energy: -133.558751 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -38.016 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: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -372.953809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.953809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.032389 (E_RNA) where: Base-Base interactions energy: -250.910 where: short stacking energy: -118.809 Base-Backbone interact. energy: -0.083 local terms energy: -122.039057 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -369.929378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.929378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.030733 (E_RNA) where: Base-Base interactions energy: -248.120 where: short stacking energy: -112.575 Base-Backbone interact. energy: -0.074 local terms energy: -121.837144 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -34.352 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: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -338.810477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.810477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.827544 (E_RNA) where: Base-Base interactions energy: -221.158 where: short stacking energy: -105.952 Base-Backbone interact. energy: -0.473 local terms energy: -117.196988 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -29.958 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: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -322.161211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.161211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.179178 (E_RNA) where: Base-Base interactions energy: -224.243 where: short stacking energy: -92.644 Base-Backbone interact. energy: -1.101 local terms energy: -96.834348 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -23.660 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: 152 Temperature: 1.250000 Total energy: -279.446031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.446031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.935592 (E_RNA) where: Base-Base interactions energy: -191.685 where: short stacking energy: -80.161 Base-Backbone interact. energy: -0.757 local terms energy: -87.493536 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -11.654 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -302.868019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.868019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.998545 (E_RNA) where: Base-Base interactions energy: -204.650 where: short stacking energy: -88.428 Base-Backbone interact. energy: -0.206 local terms energy: -98.142538 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -25.131 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: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -274.676989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.676989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.858273 (E_RNA) where: Base-Base interactions energy: -186.355 where: short stacking energy: -75.998 Base-Backbone interact. energy: -0.690 local terms energy: -87.813801 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -16.596 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: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -406.336230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.336230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.474704 (E_RNA) where: Base-Base interactions energy: -276.959 where: short stacking energy: -133.728 Base-Backbone interact. energy: -0.500 local terms energy: -129.015920 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -409.092990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.092990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.092990 (E_RNA) where: Base-Base interactions energy: -273.959 where: short stacking energy: -138.558 Base-Backbone interact. energy: 0.106 local terms energy: -135.240229 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -384.368163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.368163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.404050 (E_RNA) where: Base-Base interactions energy: -261.564 where: short stacking energy: -121.715 Base-Backbone interact. energy: -0.043 local terms energy: -122.796672 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -363.697944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.697944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.697944 (E_RNA) where: Base-Base interactions energy: -247.430 where: short stacking energy: -117.246 Base-Backbone interact. energy: 0.673 local terms energy: -116.940470 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: -0.000 (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: 153 Temperature: 1.100000 Total energy: -367.153987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.153987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.342063 (E_RNA) where: Base-Base interactions energy: -253.469 where: short stacking energy: -105.740 Base-Backbone interact. energy: 0.815 local terms energy: -114.688861 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -27.502 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: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -343.106212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.106212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.328453 (E_RNA) where: Base-Base interactions energy: -233.512 where: short stacking energy: -112.396 Base-Backbone interact. energy: -0.250 local terms energy: -109.566554 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -30.793 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: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -325.672020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.672020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.870590 (E_RNA) where: Base-Base interactions energy: -217.227 where: short stacking energy: -108.723 Base-Backbone interact. energy: -1.406 local terms energy: -107.237454 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -23.347 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: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -298.532119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.532119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.933297 (E_RNA) where: Base-Base interactions energy: -188.683 where: short stacking energy: -98.127 Base-Backbone interact. energy: 0.533 local terms energy: -110.783475 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -286.833432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.833432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.058093 (E_RNA) where: Base-Base interactions energy: -193.538 where: short stacking energy: -84.543 Base-Backbone interact. energy: 0.906 local terms energy: -94.426025 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -24.047 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: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -283.909364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.909364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.011308 (E_RNA) where: Base-Base interactions energy: -186.211 where: short stacking energy: -89.581 Base-Backbone interact. energy: -0.639 local terms energy: -97.160810 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -22.931 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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -409.253632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.253632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.257534 (E_RNA) where: Base-Base interactions energy: -277.926 where: short stacking energy: -135.672 Base-Backbone interact. energy: 3.929 local terms energy: -135.260460 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -37.991 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: 154 Temperature: 0.950000 Total energy: -397.441305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.441305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.479760 (E_RNA) where: Base-Base interactions energy: -263.969 where: short stacking energy: -128.066 Base-Backbone interact. energy: -0.076 local terms energy: -133.434269 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -39.204 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: 154 Temperature: 1.000000 Total energy: -397.813450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.813450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.963870 (E_RNA) where: Base-Base interactions energy: -268.511 where: short stacking energy: -126.372 Base-Backbone interact. energy: -2.536 local terms energy: -126.916833 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -39.051 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: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -349.881113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.881113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.933135 (E_RNA) where: Base-Base interactions energy: -239.745 where: short stacking energy: -112.308 Base-Backbone interact. energy: -0.412 local terms energy: -109.776224 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -365.427414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.427414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.498916 (E_RNA) where: Base-Base interactions energy: -241.173 where: short stacking energy: -115.206 Base-Backbone interact. energy: -0.206 local terms energy: -124.119409 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -33.278 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: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -327.943611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.943611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.022525 (E_RNA) where: Base-Base interactions energy: -227.670 where: short stacking energy: -106.573 Base-Backbone interact. energy: -0.713 local terms energy: -99.639621 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -30.112 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: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -277.813781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.813781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.250143 (E_RNA) where: Base-Base interactions energy: -172.404 where: short stacking energy: -86.860 Base-Backbone interact. energy: -0.118 local terms energy: -105.728080 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -314.563482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.563482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.646186 (E_RNA) where: Base-Base interactions energy: -213.070 where: short stacking energy: -91.143 Base-Backbone interact. energy: 0.132 local terms energy: -101.708516 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -24.381 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: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -283.805041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.805041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.157223 (E_RNA) where: Base-Base interactions energy: -173.360 where: short stacking energy: -83.467 Base-Backbone interact. energy: -0.100 local terms energy: -110.697236 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -260.723166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.723166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.985014 (E_RNA) where: Base-Base interactions energy: -170.798 where: short stacking energy: -76.982 Base-Backbone interact. energy: 0.434 local terms energy: -90.621189 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -15.411 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: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -412.326114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.326114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.341756 (E_RNA) where: Base-Base interactions energy: -275.962 where: short stacking energy: -141.707 Base-Backbone interact. energy: -1.108 local terms energy: -135.271549 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -408.929706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.929706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.304969 (E_RNA) where: Base-Base interactions energy: -271.935 where: short stacking energy: -129.933 Base-Backbone interact. energy: -0.100 local terms energy: -137.270229 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -400.925730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.925730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.945138 (E_RNA) where: Base-Base interactions energy: -266.212 where: short stacking energy: -124.061 Base-Backbone interact. energy: -0.349 local terms energy: -134.384026 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -37.553 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: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -361.457382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.457382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.479396 (E_RNA) where: Base-Base interactions energy: -245.642 where: short stacking energy: -119.835 Base-Backbone interact. energy: -0.035 local terms energy: -115.802347 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -35.477 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: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -341.568336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.568336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.611090 (E_RNA) where: Base-Base interactions energy: -227.812 where: short stacking energy: -109.603 Base-Backbone interact. energy: -0.135 local terms energy: -113.663917 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -30.386 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: 155 Temperature: 1.150000 Total energy: -329.229922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.229922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.418981 (E_RNA) where: Base-Base interactions energy: -217.184 where: short stacking energy: -110.798 Base-Backbone interact. energy: -0.093 local terms energy: -112.141924 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -30.636 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -305.554024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.554024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.699318 (E_RNA) where: Base-Base interactions energy: -193.664 where: short stacking energy: -86.253 Base-Backbone interact. energy: -0.561 local terms energy: -111.474441 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -24.019 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: 155 Temperature: 1.250000 Total energy: -339.703334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.703334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.773282 (E_RNA) where: Base-Base interactions energy: -225.731 where: short stacking energy: -115.502 Base-Backbone interact. energy: -0.242 local terms energy: -113.800871 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -296.826018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.826018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.979801 (E_RNA) where: Base-Base interactions energy: -200.843 where: short stacking energy: -81.758 Base-Backbone interact. energy: -0.602 local terms energy: -95.534904 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -23.043 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: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -252.927256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.927256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.157531 (E_RNA) where: Base-Base interactions energy: -162.797 where: short stacking energy: -76.928 Base-Backbone interact. energy: -0.818 local terms energy: -89.542499 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -10.499 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -409.973977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.973977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.973977 (E_RNA) where: Base-Base interactions energy: -266.313 where: short stacking energy: -130.505 Base-Backbone interact. energy: -2.145 local terms energy: -141.516309 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (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: 156 Temperature: 0.950000 Total energy: -403.046330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.046330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.046330 (E_RNA) where: Base-Base interactions energy: -265.360 where: short stacking energy: -136.332 Base-Backbone interact. energy: -0.202 local terms energy: -137.484872 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.000 (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: 156 Temperature: 1.000000 Total energy: -392.964371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.964371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.998712 (E_RNA) where: Base-Base interactions energy: -263.137 where: short stacking energy: -124.954 Base-Backbone interact. energy: -0.004 local terms energy: -129.857726 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -38.849 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: 156 Temperature: 1.050000 Total energy: -379.848837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.848837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.901351 (E_RNA) where: Base-Base interactions energy: -256.670 where: short stacking energy: -126.951 Base-Backbone interact. energy: -0.009 local terms energy: -123.222649 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -345.851894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.851894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.068990 (E_RNA) where: Base-Base interactions energy: -234.313 where: short stacking energy: -111.534 Base-Backbone interact. energy: -0.539 local terms energy: -111.216822 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -350.383612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.383612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.391095 (E_RNA) where: Base-Base interactions energy: -230.977 where: short stacking energy: -109.241 Base-Backbone interact. energy: -0.591 local terms energy: -118.822925 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -32.627 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: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -345.456912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.456912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.715097 (E_RNA) where: Base-Base interactions energy: -230.666 where: short stacking energy: -102.117 Base-Backbone interact. energy: -0.372 local terms energy: -114.677341 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -31.380 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: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -287.704164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.704164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.008015 (E_RNA) where: Base-Base interactions energy: -194.989 where: short stacking energy: -97.302 Base-Backbone interact. energy: -0.627 local terms energy: -92.391837 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -21.092 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -290.518658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.518658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.128440 (E_RNA) where: Base-Base interactions energy: -189.448 where: short stacking energy: -92.051 Base-Backbone interact. energy: -0.181 local terms energy: -101.499255 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -251.880784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.880784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.241715 (E_RNA) where: Base-Base interactions energy: -162.491 where: short stacking energy: -77.857 Base-Backbone interact. energy: -0.044 local terms energy: -89.706656 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -17.337 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: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -411.303241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.303241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.304391 (E_RNA) where: Base-Base interactions energy: -275.616 where: short stacking energy: -131.456 Base-Backbone interact. energy: -0.347 local terms energy: -135.341711 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -40.918 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: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -407.110875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.110875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.216422 (E_RNA) where: Base-Base interactions energy: -267.189 where: short stacking energy: -129.901 Base-Backbone interact. energy: -0.458 local terms energy: -139.569250 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -39.546 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: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -396.333089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.333089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.417742 (E_RNA) where: Base-Base interactions energy: -261.117 where: short stacking energy: -115.803 Base-Backbone interact. energy: -1.194 local terms energy: -134.106304 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -386.583324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.583324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.833994 (E_RNA) where: Base-Base interactions energy: -267.238 where: short stacking energy: -127.083 Base-Backbone interact. energy: -0.053 local terms energy: -119.542914 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -364.771173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.771173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.819757 (E_RNA) where: Base-Base interactions energy: -249.074 where: short stacking energy: -102.198 Base-Backbone interact. energy: 0.167 local terms energy: -115.912200 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -32.028 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: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -343.032002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.032002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.166941 (E_RNA) where: Base-Base interactions energy: -232.368 where: short stacking energy: -116.557 Base-Backbone interact. energy: -0.114 local terms energy: -110.685503 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -341.459262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.459262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.489977 (E_RNA) where: Base-Base interactions energy: -232.370 where: short stacking energy: -108.465 Base-Backbone interact. energy: -0.148 local terms energy: -108.972729 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -29.858 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: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -294.434629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.434629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.734248 (E_RNA) where: Base-Base interactions energy: -197.389 where: short stacking energy: -85.807 Base-Backbone interact. energy: -0.475 local terms energy: -96.870259 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -20.165 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: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -291.793807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.793807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.089190 (E_RNA) where: Base-Base interactions energy: -194.381 where: short stacking energy: -90.733 Base-Backbone interact. energy: -0.090 local terms energy: -97.617389 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -21.827 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: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -253.042523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.042523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.062168 (E_RNA) where: Base-Base interactions energy: -166.985 where: short stacking energy: -82.836 Base-Backbone interact. energy: -0.255 local terms energy: -85.821504 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -16.109 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: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -412.747728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.747728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.747728 (E_RNA) where: Base-Base interactions energy: -274.648 where: short stacking energy: -133.096 Base-Backbone interact. energy: 0.602 local terms energy: -138.701607 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 0.000 (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: 158 Temperature: 0.950000 Total energy: -397.921919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.921919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.976936 (E_RNA) where: Base-Base interactions energy: -265.478 where: short stacking energy: -131.224 Base-Backbone interact. energy: -0.017 local terms energy: -132.482791 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -39.093 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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -392.351677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.351677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.489071 (E_RNA) where: Base-Base interactions energy: -266.228 where: short stacking energy: -131.235 Base-Backbone interact. energy: -0.098 local terms energy: -126.162725 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -39.817 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: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -386.446548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.446548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.467352 (E_RNA) where: Base-Base interactions energy: -263.873 where: short stacking energy: -128.362 Base-Backbone interact. energy: -0.641 local terms energy: -121.954050 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -38.013 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: 158 Temperature: 1.100000 Total energy: -377.581888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.581888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.700031 (E_RNA) where: Base-Base interactions energy: -259.070 where: short stacking energy: -116.087 Base-Backbone interact. energy: -0.006 local terms energy: -118.624657 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -35.107 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: 158 Temperature: 1.150000 Total energy: -329.015618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.015618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.034693 (E_RNA) where: Base-Base interactions energy: -210.449 where: short stacking energy: -96.440 Base-Backbone interact. energy: -1.021 local terms energy: -117.564739 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -28.767 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: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -315.095041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.095041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.299006 (E_RNA) where: Base-Base interactions energy: -204.387 where: short stacking energy: -98.378 Base-Backbone interact. energy: -0.049 local terms energy: -110.863220 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -32.522 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: 158 Temperature: 1.250000 Total energy: -305.283960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.283960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.296629 (E_RNA) where: Base-Base interactions energy: -199.531 where: short stacking energy: -94.973 Base-Backbone interact. energy: -0.070 local terms energy: -105.695426 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -283.013020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.013020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.409638 (E_RNA) where: Base-Base interactions energy: -180.375 where: short stacking energy: -89.087 Base-Backbone interact. energy: -0.452 local terms energy: -102.582170 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -25.667 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: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -287.631358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.631358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.824583 (E_RNA) where: Base-Base interactions energy: -196.201 where: short stacking energy: -92.078 Base-Backbone interact. energy: -0.549 local terms energy: -91.074734 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -17.162 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: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -410.829988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.829988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.909892 (E_RNA) where: Base-Base interactions energy: -276.136 where: short stacking energy: -136.245 Base-Backbone interact. energy: -0.012 local terms energy: -134.761763 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -391.602217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.602217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.602217 (E_RNA) where: Base-Base interactions energy: -259.239 where: short stacking energy: -129.514 Base-Backbone interact. energy: -0.580 local terms energy: -131.784103 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -38.930 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: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -398.034319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.034319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.078342 (E_RNA) where: Base-Base interactions energy: -262.472 where: short stacking energy: -122.764 Base-Backbone interact. energy: -0.462 local terms energy: -135.143897 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -39.997 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: 159 Temperature: 1.050000 Total energy: -389.982914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.982914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.986945 (E_RNA) where: Base-Base interactions energy: -259.598 where: short stacking energy: -133.037 Base-Backbone interact. energy: -0.075 local terms energy: -130.314086 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -37.626 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: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -391.114274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.114274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.139964 (E_RNA) where: Base-Base interactions energy: -262.605 where: short stacking energy: -132.245 Base-Backbone interact. energy: -1.402 local terms energy: -127.132857 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -37.146 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: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -372.485214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.485214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.529219 (E_RNA) where: Base-Base interactions energy: -253.552 where: short stacking energy: -121.212 Base-Backbone interact. energy: 1.073 local terms energy: -120.050150 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -34.800 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: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -312.882531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.882531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.089967 (E_RNA) where: Base-Base interactions energy: -205.820 where: short stacking energy: -91.711 Base-Backbone interact. energy: -1.036 local terms energy: -106.234026 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -27.509 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: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -288.465382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.465382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.509339 (E_RNA) where: Base-Base interactions energy: -187.866 where: short stacking energy: -94.115 Base-Backbone interact. energy: -0.080 local terms energy: -100.562851 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -263.555159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.555159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.996070 (E_RNA) where: Base-Base interactions energy: -173.278 where: short stacking energy: -81.426 Base-Backbone interact. energy: 2.161 local terms energy: -92.879431 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -11.922 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -289.659078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.659078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.993493 (E_RNA) where: Base-Base interactions energy: -183.292 where: short stacking energy: -86.046 Base-Backbone interact. energy: -0.673 local terms energy: -106.028139 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -23.639 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: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -408.978957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.978957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.036368 (E_RNA) where: Base-Base interactions energy: -276.039 where: short stacking energy: -124.342 Base-Backbone interact. energy: -2.720 local terms energy: -130.276819 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -403.837557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.837557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.970010 (E_RNA) where: Base-Base interactions energy: -269.727 where: short stacking energy: -119.177 Base-Backbone interact. energy: 0.291 local terms energy: -134.534451 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -36.884 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: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -389.879559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.879559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.018300 (E_RNA) where: Base-Base interactions energy: -257.030 where: short stacking energy: -122.556 Base-Backbone interact. energy: -0.329 local terms energy: -132.659060 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -385.617862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.617862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.778657 (E_RNA) where: Base-Base interactions energy: -258.593 where: short stacking energy: -126.359 Base-Backbone interact. energy: -0.598 local terms energy: -126.588057 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -38.898 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -375.848019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.848019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.960440 (E_RNA) where: Base-Base interactions energy: -251.467 where: short stacking energy: -120.249 Base-Backbone interact. energy: -0.006 local terms energy: -124.487378 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -367.603590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.603590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.622365 (E_RNA) where: Base-Base interactions energy: -256.766 where: short stacking energy: -124.708 Base-Backbone interact. energy: -0.002 local terms energy: -110.854519 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -33.544 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: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -322.634957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.634957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.006205 (E_RNA) where: Base-Base interactions energy: -208.249 where: short stacking energy: -99.136 Base-Backbone interact. energy: -0.102 local terms energy: -114.655589 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -263.354833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.354833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.448622 (E_RNA) where: Base-Base interactions energy: -175.983 where: short stacking energy: -85.002 Base-Backbone interact. energy: 0.632 local terms energy: -88.097981 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -17.092 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: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -281.547146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.547146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.604027 (E_RNA) where: Base-Base interactions energy: -182.852 where: short stacking energy: -85.438 Base-Backbone interact. energy: -1.005 local terms energy: -97.746982 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -23.232 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: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -284.933218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.933218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.219456 (E_RNA) where: Base-Base interactions energy: -172.728 where: short stacking energy: -80.256 Base-Backbone interact. energy: -0.009 local terms energy: -112.482347 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -408.018533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.018533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.052425 (E_RNA) where: Base-Base interactions energy: -270.713 where: short stacking energy: -125.612 Base-Backbone interact. energy: -1.833 local terms energy: -135.506591 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -41.819 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: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -401.577169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.577169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.583493 (E_RNA) where: Base-Base interactions energy: -274.667 where: short stacking energy: -130.485 Base-Backbone interact. energy: -0.003 local terms energy: -126.913972 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -38.320 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: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -391.459767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.459767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.488212 (E_RNA) where: Base-Base interactions energy: -265.972 where: short stacking energy: -117.390 Base-Backbone interact. energy: -0.868 local terms energy: -124.648196 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -36.591 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -393.606490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.606490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.793163 (E_RNA) where: Base-Base interactions energy: -265.814 where: short stacking energy: -136.366 Base-Backbone interact. energy: -0.283 local terms energy: -127.696047 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -363.513942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.513942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.544137 (E_RNA) where: Base-Base interactions energy: -250.143 where: short stacking energy: -117.457 Base-Backbone interact. energy: -0.057 local terms energy: -113.344338 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -33.198 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: 161 Temperature: 1.150000 Total energy: -353.421594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.421594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.469821 (E_RNA) where: Base-Base interactions energy: -236.796 where: short stacking energy: -118.866 Base-Backbone interact. energy: -0.958 local terms energy: -115.716349 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -33.250 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: 161 Temperature: 1.200000 Total energy: -282.444905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.444905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.477286 (E_RNA) where: Base-Base interactions energy: -179.913 where: short stacking energy: -84.957 Base-Backbone interact. energy: -0.162 local terms energy: -102.401836 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -17.452 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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -317.641527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.641527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.708547 (E_RNA) where: Base-Base interactions energy: -210.536 where: short stacking energy: -95.434 Base-Backbone interact. energy: 1.087 local terms energy: -108.260313 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -283.512494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.512494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.712520 (E_RNA) where: Base-Base interactions energy: -183.949 where: short stacking energy: -83.978 Base-Backbone interact. energy: -2.825 local terms energy: -96.938324 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -12.528 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -320.470996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.470996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.611211 (E_RNA) where: Base-Base interactions energy: -221.431 where: short stacking energy: -110.860 Base-Backbone interact. energy: -0.228 local terms energy: -98.951496 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -402.474645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.474645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.648049 (E_RNA) where: Base-Base interactions energy: -262.233 where: short stacking energy: -131.345 Base-Backbone interact. energy: -0.012 local terms energy: -140.402880 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -397.379159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.379159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.484658 (E_RNA) where: Base-Base interactions energy: -269.301 where: short stacking energy: -133.266 Base-Backbone interact. energy: -0.856 local terms energy: -127.328418 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -392.154415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.154415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.273825 (E_RNA) where: Base-Base interactions energy: -269.324 where: short stacking energy: -124.423 Base-Backbone interact. energy: -1.289 local terms energy: -121.660344 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -34.111 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: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -387.246698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.246698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.261763 (E_RNA) where: Base-Base interactions energy: -265.064 where: short stacking energy: -129.032 Base-Backbone interact. energy: -0.372 local terms energy: -121.825662 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -34.992 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: 162 Temperature: 1.100000 Total energy: -378.356577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.356577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.378959 (E_RNA) where: Base-Base interactions energy: -255.712 where: short stacking energy: -114.423 Base-Backbone interact. energy: -1.704 local terms energy: -120.963296 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -31.838 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: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -352.439696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.439696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.446215 (E_RNA) where: Base-Base interactions energy: -246.969 where: short stacking energy: -118.897 Base-Backbone interact. energy: 0.563 local terms energy: -106.040194 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -33.403 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: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -323.802278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.802278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.962728 (E_RNA) where: Base-Base interactions energy: -213.997 where: short stacking energy: -90.139 Base-Backbone interact. energy: -0.258 local terms energy: -109.708173 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -26.954 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: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -272.121078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.121078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.286670 (E_RNA) where: Base-Base interactions energy: -195.852 where: short stacking energy: -96.945 Base-Backbone interact. energy: -0.389 local terms energy: -76.045913 where: bonds (distance) C4'-P energy: -4.756 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -18.343 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: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -263.010493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.010493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.099676 (E_RNA) where: Base-Base interactions energy: -169.222 where: short stacking energy: -83.429 Base-Backbone interact. energy: 0.110 local terms energy: -93.988166 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -265.373787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.373787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.401193 (E_RNA) where: Base-Base interactions energy: -166.432 where: short stacking energy: -76.537 Base-Backbone interact. energy: -0.720 local terms energy: -98.249030 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -20.253 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: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -409.326222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.326222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.345858 (E_RNA) where: Base-Base interactions energy: -278.705 where: short stacking energy: -138.286 Base-Backbone interact. energy: -0.010 local terms energy: -130.630702 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -407.520968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.520968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.549078 (E_RNA) where: Base-Base interactions energy: -279.450 where: short stacking energy: -140.522 Base-Backbone interact. energy: -0.322 local terms energy: -127.777560 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -36.167 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: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -381.182778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.182778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.208301 (E_RNA) where: Base-Base interactions energy: -260.359 where: short stacking energy: -116.869 Base-Backbone interact. energy: -0.461 local terms energy: -120.389212 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -35.827 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: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -380.292980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.292980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.407343 (E_RNA) where: Base-Base interactions energy: -250.629 where: short stacking energy: -126.190 Base-Backbone interact. energy: -0.012 local terms energy: -129.766540 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -38.941 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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -376.569242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.569242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.675511 (E_RNA) where: Base-Base interactions energy: -254.570 where: short stacking energy: -122.561 Base-Backbone interact. energy: -0.368 local terms energy: -121.737268 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -346.406515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.406515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.472571 (E_RNA) where: Base-Base interactions energy: -226.789 where: short stacking energy: -112.438 Base-Backbone interact. energy: -0.824 local terms energy: -118.859518 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -32.196 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: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -326.702589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.702589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.021571 (E_RNA) where: Base-Base interactions energy: -217.939 where: short stacking energy: -96.362 Base-Backbone interact. energy: -1.121 local terms energy: -107.961207 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -23.635 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: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -289.393703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.393703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.639836 (E_RNA) where: Base-Base interactions energy: -197.145 where: short stacking energy: -96.702 Base-Backbone interact. energy: -0.157 local terms energy: -92.337726 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -289.392887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.392887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.811976 (E_RNA) where: Base-Base interactions energy: -191.235 where: short stacking energy: -93.723 Base-Backbone interact. energy: -0.126 local terms energy: -98.450635 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -268.441984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.441984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.521414 (E_RNA) where: Base-Base interactions energy: -166.686 where: short stacking energy: -83.768 Base-Backbone interact. energy: -1.792 local terms energy: -100.043038 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -20.520 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: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -401.441406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.441406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.441406 (E_RNA) where: Base-Base interactions energy: -267.646 where: short stacking energy: -123.287 Base-Backbone interact. energy: -0.302 local terms energy: -133.493044 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.000 (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: 164 Temperature: 0.950000 Total energy: -399.006621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.006621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.007427 (E_RNA) where: Base-Base interactions energy: -271.627 where: short stacking energy: -128.349 Base-Backbone interact. energy: -0.002 local terms energy: -127.378905 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -36.498 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: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -391.998182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.998182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.015061 (E_RNA) where: Base-Base interactions energy: -265.872 where: short stacking energy: -135.265 Base-Backbone interact. energy: -0.026 local terms energy: -126.116674 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -35.464 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: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -376.510806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.510806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.645096 (E_RNA) where: Base-Base interactions energy: -259.072 where: short stacking energy: -112.416 Base-Backbone interact. energy: 0.462 local terms energy: -118.034591 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -35.425 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: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -373.535649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.535649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.690958 (E_RNA) where: Base-Base interactions energy: -251.144 where: short stacking energy: -114.352 Base-Backbone interact. energy: 0.773 local terms energy: -123.320065 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -33.327 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: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -347.960907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.960907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.053804 (E_RNA) where: Base-Base interactions energy: -240.803 where: short stacking energy: -112.006 Base-Backbone interact. energy: -0.129 local terms energy: -107.121822 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -31.915 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: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -336.368983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.368983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.809208 (E_RNA) where: Base-Base interactions energy: -221.990 where: short stacking energy: -103.955 Base-Backbone interact. energy: -0.802 local terms energy: -114.016876 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -306.106319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.106319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.235516 (E_RNA) where: Base-Base interactions energy: -199.726 where: short stacking energy: -95.067 Base-Backbone interact. energy: -0.164 local terms energy: -106.345268 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -26.712 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -279.175836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.175836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.111003 (E_RNA) where: Base-Base interactions energy: -186.817 where: short stacking energy: -91.042 Base-Backbone interact. energy: -0.073 local terms energy: -93.221276 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -275.235914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.235914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.353305 (E_RNA) where: Base-Base interactions energy: -182.757 where: short stacking energy: -92.300 Base-Backbone interact. energy: 0.730 local terms energy: -93.326877 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -24.432 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: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -407.478722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.478722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.495840 (E_RNA) where: Base-Base interactions energy: -272.748 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.471 local terms energy: -134.276605 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -402.371272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.371272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.380835 (E_RNA) where: Base-Base interactions energy: -272.224 where: short stacking energy: -132.324 Base-Backbone interact. energy: -1.273 local terms energy: -128.883017 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -395.493543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.493543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.609779 (E_RNA) where: Base-Base interactions energy: -268.547 where: short stacking energy: -118.795 Base-Backbone interact. energy: -0.258 local terms energy: -126.804149 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -33.593 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: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -370.509015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.509015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.590348 (E_RNA) where: Base-Base interactions energy: -251.202 where: short stacking energy: -127.236 Base-Backbone interact. energy: 0.022 local terms energy: -119.409814 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -37.353 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: 165 Temperature: 1.100000 Total energy: -343.875810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.875810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.127816 (E_RNA) where: Base-Base interactions energy: -237.257 where: short stacking energy: -113.211 Base-Backbone interact. energy: -0.690 local terms energy: -106.181404 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -373.023414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.023414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.031911 (E_RNA) where: Base-Base interactions energy: -254.031 where: short stacking energy: -118.613 Base-Backbone interact. energy: -0.067 local terms energy: -118.933989 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -35.729 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: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -346.862689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.862689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.897272 (E_RNA) where: Base-Base interactions energy: -238.758 where: short stacking energy: -105.816 Base-Backbone interact. energy: -0.498 local terms energy: -107.642244 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -24.281 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: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -310.567930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.567930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.567930 (E_RNA) where: Base-Base interactions energy: -206.917 where: short stacking energy: -97.703 Base-Backbone interact. energy: 0.102 local terms energy: -103.752960 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -23.377 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: 165 Temperature: 1.300000 Total energy: -275.885031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.885031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.950309 (E_RNA) where: Base-Base interactions energy: -182.521 where: short stacking energy: -89.892 Base-Backbone interact. energy: -0.778 local terms energy: -92.651225 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -20.119 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: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -259.349852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.349852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.498225 (E_RNA) where: Base-Base interactions energy: -172.184 where: short stacking energy: -77.438 Base-Backbone interact. energy: -0.216 local terms energy: -87.098057 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -15.084 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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -410.463835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.463835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.482990 (E_RNA) where: Base-Base interactions energy: -273.947 where: short stacking energy: -137.253 Base-Backbone interact. energy: -0.179 local terms energy: -136.356153 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -38.889 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: 166 Temperature: 0.950000 Total energy: -402.600778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.600778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.885679 (E_RNA) where: Base-Base interactions energy: -270.192 where: short stacking energy: -133.443 Base-Backbone interact. energy: 0.397 local terms energy: -133.090312 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -391.599012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.599012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.610243 (E_RNA) where: Base-Base interactions energy: -266.551 where: short stacking energy: -120.028 Base-Backbone interact. energy: -0.380 local terms energy: -124.679420 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -37.550 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: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -370.674034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.674034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.758351 (E_RNA) where: Base-Base interactions energy: -253.257 where: short stacking energy: -113.379 Base-Backbone interact. energy: -0.825 local terms energy: -116.676208 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -346.103344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.103344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.479213 (E_RNA) where: Base-Base interactions energy: -226.845 where: short stacking energy: -104.600 Base-Backbone interact. energy: -1.034 local terms energy: -118.599504 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -28.686 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: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -331.294748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.294748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.573901 (E_RNA) where: Base-Base interactions energy: -214.425 where: short stacking energy: -102.238 Base-Backbone interact. energy: -0.356 local terms energy: -116.793048 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -336.375675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.375675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.434245 (E_RNA) where: Base-Base interactions energy: -224.027 where: short stacking energy: -105.974 Base-Backbone interact. energy: -0.100 local terms energy: -112.307838 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -29.658 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: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -274.228202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.228202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.324509 (E_RNA) where: Base-Base interactions energy: -183.766 where: short stacking energy: -83.192 Base-Backbone interact. energy: -0.385 local terms energy: -90.172870 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -15.420 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: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -260.710886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.710886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.812483 (E_RNA) where: Base-Base interactions energy: -166.428 where: short stacking energy: -71.058 Base-Backbone interact. energy: -0.457 local terms energy: -93.927142 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -19.497 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: 166 Temperature: 1.350000 Total energy: -244.388282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.388282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.388282 (E_RNA) where: Base-Base interactions energy: -159.089 where: short stacking energy: -77.939 Base-Backbone interact. energy: 1.654 local terms energy: -86.953166 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -13.579 Dist. restrs. and SS energy: 0.000 (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: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -412.828481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.828481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.973775 (E_RNA) where: Base-Base interactions energy: -274.744 where: short stacking energy: -133.314 Base-Backbone interact. energy: -0.692 local terms energy: -137.537592 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -36.320 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: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -393.862336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.862336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.962834 (E_RNA) where: Base-Base interactions energy: -263.685 where: short stacking energy: -116.873 Base-Backbone interact. energy: -0.166 local terms energy: -130.111762 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -38.298 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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -400.520482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.520482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.520986 (E_RNA) where: Base-Base interactions energy: -271.504 where: short stacking energy: -133.119 Base-Backbone interact. energy: -0.003 local terms energy: -129.014140 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -37.069 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: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -377.486899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.486899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.613633 (E_RNA) where: Base-Base interactions energy: -250.812 where: short stacking energy: -119.299 Base-Backbone interact. energy: -0.014 local terms energy: -126.787883 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -379.033226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.033226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.050502 (E_RNA) where: Base-Base interactions energy: -262.091 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.046 local terms energy: -116.913259 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -31.562 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: 167 Temperature: 1.150000 Total energy: -315.867748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.867748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.026474 (E_RNA) where: Base-Base interactions energy: -206.841 where: short stacking energy: -109.613 Base-Backbone interact. energy: -0.710 local terms energy: -108.475955 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -311.834332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.834332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.011346 (E_RNA) where: Base-Base interactions energy: -207.928 where: short stacking energy: -93.758 Base-Backbone interact. energy: -0.102 local terms energy: -103.981348 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -308.833340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.833340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.971570 (E_RNA) where: Base-Base interactions energy: -211.516 where: short stacking energy: -100.169 Base-Backbone interact. energy: -0.012 local terms energy: -97.443856 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -27.191 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: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -257.618487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.618487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.083556 (E_RNA) where: Base-Base interactions energy: -169.935 where: short stacking energy: -85.205 Base-Backbone interact. energy: -0.195 local terms energy: -87.953290 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -20.385 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: 167 Temperature: 1.350000 Total energy: -293.454729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.454729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.468392 (E_RNA) where: Base-Base interactions energy: -195.232 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.100 local terms energy: -98.136170 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -28.199 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: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -412.146150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.146150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.146150 (E_RNA) where: Base-Base interactions energy: -268.047 where: short stacking energy: -131.470 Base-Backbone interact. energy: -0.041 local terms energy: -144.057992 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -39.582 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: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -391.571138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.571138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.571138 (E_RNA) where: Base-Base interactions energy: -261.512 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.255 local terms energy: -129.804091 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: -0.000 (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: 168 Temperature: 1.000000 Total energy: -397.218106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.218106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.258779 (E_RNA) where: Base-Base interactions energy: -265.811 where: short stacking energy: -123.362 Base-Backbone interact. energy: -0.018 local terms energy: -131.429611 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -35.543 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: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -379.854351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.854351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.011397 (E_RNA) where: Base-Base interactions energy: -270.144 where: short stacking energy: -116.979 Base-Backbone interact. energy: 0.577 local terms energy: -110.443913 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -35.357 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: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -307.305715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.305715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.321653 (E_RNA) where: Base-Base interactions energy: -201.487 where: short stacking energy: -89.168 Base-Backbone interact. energy: -0.041 local terms energy: -105.793208 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -24.939 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: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -337.476761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.476761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.518795 (E_RNA) where: Base-Base interactions energy: -231.101 where: short stacking energy: -107.166 Base-Backbone interact. energy: -1.025 local terms energy: -105.392735 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -27.912 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: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -312.525368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.525368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.586265 (E_RNA) where: Base-Base interactions energy: -201.792 where: short stacking energy: -91.713 Base-Backbone interact. energy: -0.229 local terms energy: -110.565494 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -22.328 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: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -285.482184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.482184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.796275 (E_RNA) where: Base-Base interactions energy: -174.836 where: short stacking energy: -77.408 Base-Backbone interact. energy: 0.122 local terms energy: -111.081945 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -273.043998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.043998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.304048 (E_RNA) where: Base-Base interactions energy: -175.261 where: short stacking energy: -97.365 Base-Backbone interact. energy: -0.031 local terms energy: -98.012225 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -28.242 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: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -254.325062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.325062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.342557 (E_RNA) where: Base-Base interactions energy: -159.762 where: short stacking energy: -70.682 Base-Backbone interact. energy: -0.269 local terms energy: -94.311620 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -13.301 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: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -409.252727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.252727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.252727 (E_RNA) where: Base-Base interactions energy: -278.905 where: short stacking energy: -140.264 Base-Backbone interact. energy: -0.281 local terms energy: -130.066965 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -42.598 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: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -392.526522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.526522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.581234 (E_RNA) where: Base-Base interactions energy: -261.021 where: short stacking energy: -139.677 Base-Backbone interact. energy: -0.001 local terms energy: -131.559159 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -381.464008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.464008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.476231 (E_RNA) where: Base-Base interactions energy: -260.378 where: short stacking energy: -125.360 Base-Backbone interact. energy: -0.000 local terms energy: -121.097786 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -39.725 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: 169 Temperature: 1.050000 Total energy: -355.331839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.331839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.771538 (E_RNA) where: Base-Base interactions energy: -238.469 where: short stacking energy: -116.956 Base-Backbone interact. energy: -0.638 local terms energy: -116.664993 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -361.608283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.608283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.663657 (E_RNA) where: Base-Base interactions energy: -238.372 where: short stacking energy: -114.287 Base-Backbone interact. energy: -0.001 local terms energy: -123.291122 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -36.043 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: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -369.377725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.377725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.377725 (E_RNA) where: Base-Base interactions energy: -240.831 where: short stacking energy: -119.190 Base-Backbone interact. energy: -0.974 local terms energy: -127.572560 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -35.918 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: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -337.857025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.857025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.003552 (E_RNA) where: Base-Base interactions energy: -231.202 where: short stacking energy: -106.608 Base-Backbone interact. energy: -0.003 local terms energy: -106.799080 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -305.813982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.813982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.813982 (E_RNA) where: Base-Base interactions energy: -207.629 where: short stacking energy: -99.769 Base-Backbone interact. energy: -0.302 local terms energy: -97.883292 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -20.225 Dist. restrs. and SS energy: 0.000 (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: 169 Temperature: 1.300000 Total energy: -233.533941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.533941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.685877 (E_RNA) where: Base-Base interactions energy: -142.927 where: short stacking energy: -72.476 Base-Backbone interact. energy: -0.243 local terms energy: -90.516330 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -12.947 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -252.511583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.511583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.713409 (E_RNA) where: Base-Base interactions energy: -160.090 where: short stacking energy: -72.683 Base-Backbone interact. energy: -0.306 local terms energy: -92.317254 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -400.859992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.859992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.143829 (E_RNA) where: Base-Base interactions energy: -274.425 where: short stacking energy: -131.607 Base-Backbone interact. energy: -0.612 local terms energy: -126.107458 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -404.129422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.129422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.129422 (E_RNA) where: Base-Base interactions energy: -267.655 where: short stacking energy: -130.053 Base-Backbone interact. energy: -0.063 local terms energy: -136.411754 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -40.141 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: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -391.028567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.028567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.031773 (E_RNA) where: Base-Base interactions energy: -268.284 where: short stacking energy: -117.361 Base-Backbone interact. energy: 0.548 local terms energy: -123.295921 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -39.558 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: 170 Temperature: 1.050000 Total energy: -361.421175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.421175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.436051 (E_RNA) where: Base-Base interactions energy: -245.727 where: short stacking energy: -112.945 Base-Backbone interact. energy: -0.085 local terms energy: -115.623292 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -26.568 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: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -359.359100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.359100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.459153 (E_RNA) where: Base-Base interactions energy: -234.821 where: short stacking energy: -108.414 Base-Backbone interact. energy: -0.005 local terms energy: -124.632630 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -34.163 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: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -356.440479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.440479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.497205 (E_RNA) where: Base-Base interactions energy: -232.121 where: short stacking energy: -119.748 Base-Backbone interact. energy: -0.407 local terms energy: -123.969879 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -295.438536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.438536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.658378 (E_RNA) where: Base-Base interactions energy: -193.873 where: short stacking energy: -85.123 Base-Backbone interact. energy: 0.476 local terms energy: -102.261977 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -16.268 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: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -326.823334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.823334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.893717 (E_RNA) where: Base-Base interactions energy: -213.244 where: short stacking energy: -100.452 Base-Backbone interact. energy: -0.988 local terms energy: -112.661774 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -271.402624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.402624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.519009 (E_RNA) where: Base-Base interactions energy: -187.972 where: short stacking energy: -81.634 Base-Backbone interact. energy: -0.159 local terms energy: -83.388168 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -259.797354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.797354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.989775 (E_RNA) where: Base-Base interactions energy: -161.258 where: short stacking energy: -73.445 Base-Backbone interact. energy: -0.082 local terms energy: -98.649743 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -412.466284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.466284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.523786 (E_RNA) where: Base-Base interactions energy: -280.131 where: short stacking energy: -138.851 Base-Backbone interact. energy: -0.061 local terms energy: -132.332498 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -38.697 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: 171 Temperature: 0.950000 Total energy: -396.825027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.825027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.855698 (E_RNA) where: Base-Base interactions energy: -273.508 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.382 local terms energy: -122.965728 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -32.826 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: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -392.599093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.599093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.613022 (E_RNA) where: Base-Base interactions energy: -263.408 where: short stacking energy: -130.683 Base-Backbone interact. energy: 0.259 local terms energy: -129.463787 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -36.369 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: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -380.012960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.012960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.020422 (E_RNA) where: Base-Base interactions energy: -257.134 where: short stacking energy: -124.629 Base-Backbone interact. energy: -0.287 local terms energy: -122.599892 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -32.411 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: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -368.436960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.436960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.481017 (E_RNA) where: Base-Base interactions energy: -256.992 where: short stacking energy: -114.316 Base-Backbone interact. energy: 0.628 local terms energy: -112.116786 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -30.967 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: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -347.472061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.472061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.524622 (E_RNA) where: Base-Base interactions energy: -224.182 where: short stacking energy: -107.407 Base-Backbone interact. energy: 0.446 local terms energy: -123.788913 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -31.069 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: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -314.059193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.059193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.168364 (E_RNA) where: Base-Base interactions energy: -211.766 where: short stacking energy: -96.232 Base-Backbone interact. energy: -0.834 local terms energy: -101.568975 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -26.521 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: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -263.565852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.565852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.637185 (E_RNA) where: Base-Base interactions energy: -174.547 where: short stacking energy: -81.798 Base-Backbone interact. energy: -0.130 local terms energy: -88.960008 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -21.691 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: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -285.985831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.985831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.553422 (E_RNA) where: Base-Base interactions energy: -197.619 where: short stacking energy: -88.886 Base-Backbone interact. energy: -0.092 local terms energy: -88.842555 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -251.528611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.528611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.618155 (E_RNA) where: Base-Base interactions energy: -163.677 where: short stacking energy: -68.224 Base-Backbone interact. energy: -1.151 local terms energy: -86.790762 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -13.752 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: 172 Temperature: 0.900000 Total energy: -399.487512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.487512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.499132 (E_RNA) where: Base-Base interactions energy: -270.883 where: short stacking energy: -129.919 Base-Backbone interact. energy: -0.118 local terms energy: -128.497541 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -34.116 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: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -392.159967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.159967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.175060 (E_RNA) where: Base-Base interactions energy: -269.550 where: short stacking energy: -134.107 Base-Backbone interact. energy: -0.095 local terms energy: -122.530804 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -34.773 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: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -389.303604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.303604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.337401 (E_RNA) where: Base-Base interactions energy: -260.737 where: short stacking energy: -124.173 Base-Backbone interact. energy: -0.239 local terms energy: -128.361487 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -36.817 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: 172 Temperature: 1.050000 Total energy: -367.317479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.317479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.616671 (E_RNA) where: Base-Base interactions energy: -246.004 where: short stacking energy: -125.353 Base-Backbone interact. energy: -0.230 local terms energy: -121.382886 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -359.128362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.128362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.611939 (E_RNA) where: Base-Base interactions energy: -245.997 where: short stacking energy: -121.262 Base-Backbone interact. energy: -0.275 local terms energy: -113.340581 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -327.771352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.771352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.842304 (E_RNA) where: Base-Base interactions energy: -217.243 where: short stacking energy: -103.343 Base-Backbone interact. energy: -0.476 local terms energy: -110.123173 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -299.408939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.408939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.595460 (E_RNA) where: Base-Base interactions energy: -206.940 where: short stacking energy: -99.055 Base-Backbone interact. energy: -0.034 local terms energy: -92.622082 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -23.700 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: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -275.209073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.209073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.300212 (E_RNA) where: Base-Base interactions energy: -185.177 where: short stacking energy: -78.618 Base-Backbone interact. energy: -0.823 local terms energy: -89.300186 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -19.284 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: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -251.869064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.869064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.900560 (E_RNA) where: Base-Base interactions energy: -156.539 where: short stacking energy: -72.575 Base-Backbone interact. energy: -0.481 local terms energy: -94.880086 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -15.897 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: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -264.266399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.266399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.570235 (E_RNA) where: Base-Base interactions energy: -158.246 where: short stacking energy: -78.299 Base-Backbone interact. energy: -0.193 local terms energy: -106.130986 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -410.872379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.872379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.905585 (E_RNA) where: Base-Base interactions energy: -278.561 where: short stacking energy: -140.026 Base-Backbone interact. energy: -0.479 local terms energy: -131.864941 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -37.557 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: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -402.366130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.366130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.366632 (E_RNA) where: Base-Base interactions energy: -268.027 where: short stacking energy: -125.437 Base-Backbone interact. energy: -0.705 local terms energy: -133.634446 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -39.682 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: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -395.305970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.305970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.308121 (E_RNA) where: Base-Base interactions energy: -272.656 where: short stacking energy: -118.935 Base-Backbone interact. energy: -0.123 local terms energy: -122.528462 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -37.496 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: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -385.835168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.835168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.862280 (E_RNA) where: Base-Base interactions energy: -259.295 where: short stacking energy: -131.293 Base-Backbone interact. energy: -0.350 local terms energy: -126.218023 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -39.277 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: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -354.919614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.919614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.970275 (E_RNA) where: Base-Base interactions energy: -239.404 where: short stacking energy: -117.345 Base-Backbone interact. energy: -0.008 local terms energy: -115.558922 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -34.570 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: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -344.908244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.908244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.947863 (E_RNA) where: Base-Base interactions energy: -236.264 where: short stacking energy: -105.231 Base-Backbone interact. energy: -0.475 local terms energy: -108.209113 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -311.536640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.536640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.685635 (E_RNA) where: Base-Base interactions energy: -195.544 where: short stacking energy: -90.187 Base-Backbone interact. energy: -0.352 local terms energy: -115.790340 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -28.422 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: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -277.222483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.222483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.380877 (E_RNA) where: Base-Base interactions energy: -169.222 where: short stacking energy: -81.739 Base-Backbone interact. energy: -2.104 local terms energy: -106.054396 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -17.951 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: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -275.145308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.145308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.210246 (E_RNA) where: Base-Base interactions energy: -187.905 where: short stacking energy: -95.452 Base-Backbone interact. energy: -0.714 local terms energy: -86.590654 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -20.956 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: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -258.607593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.607593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.161384 (E_RNA) where: Base-Base interactions energy: -167.010 where: short stacking energy: -74.719 Base-Backbone interact. energy: -0.611 local terms energy: -91.540466 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -20.180 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: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -403.086063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.086063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.393057 (E_RNA) where: Base-Base interactions energy: -263.424 where: short stacking energy: -132.987 Base-Backbone interact. energy: -0.442 local terms energy: -139.527523 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -399.550266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.550266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.582449 (E_RNA) where: Base-Base interactions energy: -268.539 where: short stacking energy: -126.943 Base-Backbone interact. energy: -0.636 local terms energy: -130.407028 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -37.090 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: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -400.419134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.419134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.426543 (E_RNA) where: Base-Base interactions energy: -264.501 where: short stacking energy: -132.536 Base-Backbone interact. energy: -0.561 local terms energy: -135.364617 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -37.577 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: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -385.115753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.115753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.220579 (E_RNA) where: Base-Base interactions energy: -259.511 where: short stacking energy: -120.810 Base-Backbone interact. energy: -0.250 local terms energy: -125.459727 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -360.333687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.333687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.368414 (E_RNA) where: Base-Base interactions energy: -246.474 where: short stacking energy: -117.737 Base-Backbone interact. energy: -1.665 local terms energy: -112.229400 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -36.726 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: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -324.810635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.810635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.902376 (E_RNA) where: Base-Base interactions energy: -220.479 where: short stacking energy: -89.808 Base-Backbone interact. energy: -0.233 local terms energy: -104.190440 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -307.904113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.904113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.136314 (E_RNA) where: Base-Base interactions energy: -207.201 where: short stacking energy: -92.006 Base-Backbone interact. energy: -0.144 local terms energy: -100.792181 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -21.284 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -274.375063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.375063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.608493 (E_RNA) where: Base-Base interactions energy: -169.855 where: short stacking energy: -84.756 Base-Backbone interact. energy: -0.370 local terms energy: -104.383474 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -23.717 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: 174 Temperature: 1.300000 Total energy: -270.928108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.928108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.099606 (E_RNA) where: Base-Base interactions energy: -180.867 where: short stacking energy: -88.624 Base-Backbone interact. energy: -1.305 local terms energy: -88.926903 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -258.421842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.421842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.553572 (E_RNA) where: Base-Base interactions energy: -169.093 where: short stacking energy: -83.005 Base-Backbone interact. energy: -0.350 local terms energy: -89.110832 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -12.101 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: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -406.888331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.888331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.924084 (E_RNA) where: Base-Base interactions energy: -273.810 where: short stacking energy: -131.326 Base-Backbone interact. energy: -0.003 local terms energy: -133.111365 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -38.043 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: 175 Temperature: 0.950000 Total energy: -400.589826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.589826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.663083 (E_RNA) where: Base-Base interactions energy: -266.128 where: short stacking energy: -120.253 Base-Backbone interact. energy: -0.833 local terms energy: -133.702809 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -38.698 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: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -393.495151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.495151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.497732 (E_RNA) where: Base-Base interactions energy: -263.472 where: short stacking energy: -122.784 Base-Backbone interact. energy: -0.179 local terms energy: -129.846952 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -36.909 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: 175 Temperature: 1.050000 Total energy: -343.855840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.855840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.012277 (E_RNA) where: Base-Base interactions energy: -223.782 where: short stacking energy: -107.068 Base-Backbone interact. energy: -1.263 local terms energy: -118.966862 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -30.506 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -357.067740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.067740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.116753 (E_RNA) where: Base-Base interactions energy: -247.985 where: short stacking energy: -116.929 Base-Backbone interact. energy: -0.065 local terms energy: -109.066649 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -32.873 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: 175 Temperature: 1.150000 Total energy: -332.327087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.327087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.329515 (E_RNA) where: Base-Base interactions energy: -227.401 where: short stacking energy: -107.968 Base-Backbone interact. energy: -0.142 local terms energy: -104.787287 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -28.982 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: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -328.566208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.566208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.775059 (E_RNA) where: Base-Base interactions energy: -224.443 where: short stacking energy: -96.573 Base-Backbone interact. energy: -0.363 local terms energy: -103.968515 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -25.856 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: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -278.097023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.097023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.529545 (E_RNA) where: Base-Base interactions energy: -174.465 where: short stacking energy: -88.382 Base-Backbone interact. energy: -0.298 local terms energy: -103.766529 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -24.827 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: 175 Temperature: 1.300000 Total energy: -316.720180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.720180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.798484 (E_RNA) where: Base-Base interactions energy: -217.084 where: short stacking energy: -107.579 Base-Backbone interact. energy: -0.073 local terms energy: -99.641023 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -28.892 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: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -261.197990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.197990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.823956 (E_RNA) where: Base-Base interactions energy: -161.855 where: short stacking energy: -81.540 Base-Backbone interact. energy: -0.163 local terms energy: -99.805178 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -14.682 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -415.047493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.047493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.047493 (E_RNA) where: Base-Base interactions energy: -282.998 where: short stacking energy: -131.929 Base-Backbone interact. energy: -0.096 local terms energy: -131.953495 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -39.715 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: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -388.126030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.126030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.233098 (E_RNA) where: Base-Base interactions energy: -265.173 where: short stacking energy: -129.198 Base-Backbone interact. energy: -0.679 local terms energy: -122.380858 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -33.284 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: 176 Temperature: 1.000000 Total energy: -362.439871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.439871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.549343 (E_RNA) where: Base-Base interactions energy: -233.117 where: short stacking energy: -114.249 Base-Backbone interact. energy: -0.316 local terms energy: -129.116839 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -376.938071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.938071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.014449 (E_RNA) where: Base-Base interactions energy: -246.537 where: short stacking energy: -118.446 Base-Backbone interact. energy: -0.046 local terms energy: -130.430953 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -329.645736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.645736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.882610 (E_RNA) where: Base-Base interactions energy: -216.116 where: short stacking energy: -100.027 Base-Backbone interact. energy: -1.572 local terms energy: -112.194995 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -326.384598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.384598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.392592 (E_RNA) where: Base-Base interactions energy: -216.829 where: short stacking energy: -102.348 Base-Backbone interact. energy: 0.467 local terms energy: -110.029826 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -27.286 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: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -285.186440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.186440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.365074 (E_RNA) where: Base-Base interactions energy: -194.324 where: short stacking energy: -93.677 Base-Backbone interact. energy: -0.183 local terms energy: -90.857533 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -20.120 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: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -318.435607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.435607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.511899 (E_RNA) where: Base-Base interactions energy: -219.167 where: short stacking energy: -102.897 Base-Backbone interact. energy: -0.151 local terms energy: -99.193897 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -26.477 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -321.792545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.792545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.906659 (E_RNA) where: Base-Base interactions energy: -217.783 where: short stacking energy: -108.696 Base-Backbone interact. energy: 0.162 local terms energy: -104.285399 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -34.137 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: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -256.836889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.836889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.148950 (E_RNA) where: Base-Base interactions energy: -164.942 where: short stacking energy: -81.555 Base-Backbone interact. energy: -0.361 local terms energy: -91.846287 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -17.164 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -406.538195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.538195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.564042 (E_RNA) where: Base-Base interactions energy: -269.145 where: short stacking energy: -129.065 Base-Backbone interact. energy: -0.000 local terms energy: -137.418564 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -40.614 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: 177 Temperature: 0.950000 Total energy: -379.679529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.679529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.725662 (E_RNA) where: Base-Base interactions energy: -263.702 where: short stacking energy: -125.680 Base-Backbone interact. energy: -0.098 local terms energy: -115.925382 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -32.022 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: 177 Temperature: 1.000000 Total energy: -377.317162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.317162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.599176 (E_RNA) where: Base-Base interactions energy: -255.574 where: short stacking energy: -122.929 Base-Backbone interact. energy: -0.416 local terms energy: -121.609024 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -336.039078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.039078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.049829 (E_RNA) where: Base-Base interactions energy: -222.573 where: short stacking energy: -89.790 Base-Backbone interact. energy: -1.078 local terms energy: -112.398217 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -22.176 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: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -372.712814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.712814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.721833 (E_RNA) where: Base-Base interactions energy: -251.218 where: short stacking energy: -119.369 Base-Backbone interact. energy: -0.006 local terms energy: -121.497436 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -33.974 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: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -311.475473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.475473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.727791 (E_RNA) where: Base-Base interactions energy: -211.283 where: short stacking energy: -105.926 Base-Backbone interact. energy: -0.557 local terms energy: -99.888511 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -23.382 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -312.200601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.200601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.328684 (E_RNA) where: Base-Base interactions energy: -201.157 where: short stacking energy: -95.633 Base-Backbone interact. energy: -0.717 local terms energy: -110.453918 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -320.505687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.505687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.785733 (E_RNA) where: Base-Base interactions energy: -204.652 where: short stacking energy: -102.187 Base-Backbone interact. energy: -0.086 local terms energy: -116.048154 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -287.020221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.020221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.095065 (E_RNA) where: Base-Base interactions energy: -188.270 where: short stacking energy: -97.064 Base-Backbone interact. energy: -0.534 local terms energy: -98.291867 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -250.110733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.110733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.405649 (E_RNA) where: Base-Base interactions energy: -162.447 where: short stacking energy: -75.837 Base-Backbone interact. energy: 0.050 local terms energy: -88.008154 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -15.443 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -404.568985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.568985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.568985 (E_RNA) where: Base-Base interactions energy: -271.856 where: short stacking energy: -123.302 Base-Backbone interact. energy: -1.562 local terms energy: -131.151808 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: -0.000 (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: 178 Temperature: 0.950000 Total energy: -402.781242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.781242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.036362 (E_RNA) where: Base-Base interactions energy: -267.471 where: short stacking energy: -128.471 Base-Backbone interact. energy: -1.702 local terms energy: -133.863471 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -375.273756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.273756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.393344 (E_RNA) where: Base-Base interactions energy: -255.307 where: short stacking energy: -121.504 Base-Backbone interact. energy: -0.249 local terms energy: -119.836735 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -36.456 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: 178 Temperature: 1.050000 Total energy: -353.313916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.313916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.328298 (E_RNA) where: Base-Base interactions energy: -237.483 where: short stacking energy: -103.795 Base-Backbone interact. energy: -0.141 local terms energy: -115.704172 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -25.403 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: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -354.700691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.700691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.833317 (E_RNA) where: Base-Base interactions energy: -235.555 where: short stacking energy: -114.806 Base-Backbone interact. energy: -0.015 local terms energy: -119.263823 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -32.216 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: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -328.999531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.999531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.034155 (E_RNA) where: Base-Base interactions energy: -227.362 where: short stacking energy: -120.945 Base-Backbone interact. energy: -0.343 local terms energy: -101.329217 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -29.839 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: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -345.680354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.680354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.698286 (E_RNA) where: Base-Base interactions energy: -234.698 where: short stacking energy: -100.267 Base-Backbone interact. energy: -0.433 local terms energy: -110.567050 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -27.230 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: 178 Temperature: 1.250000 Total energy: -291.998278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.998278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.210711 (E_RNA) where: Base-Base interactions energy: -195.683 where: short stacking energy: -84.660 Base-Backbone interact. energy: 1.849 local terms energy: -98.376538 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -21.487 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: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -296.686770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.686770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.758658 (E_RNA) where: Base-Base interactions energy: -197.885 where: short stacking energy: -93.623 Base-Backbone interact. energy: -0.874 local terms energy: -97.999675 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -24.979 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: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -290.157234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.157234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.327687 (E_RNA) where: Base-Base interactions energy: -197.698 where: short stacking energy: -95.929 Base-Backbone interact. energy: -0.463 local terms energy: -92.166976 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -21.027 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: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -401.409028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.409028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.515732 (E_RNA) where: Base-Base interactions energy: -270.918 where: short stacking energy: -122.299 Base-Backbone interact. energy: -1.454 local terms energy: -129.142916 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -405.509140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.509140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.536183 (E_RNA) where: Base-Base interactions energy: -274.561 where: short stacking energy: -127.367 Base-Backbone interact. energy: -0.003 local terms energy: -130.972738 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -38.813 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: 179 Temperature: 1.000000 Total energy: -389.085889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.085889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.085889 (E_RNA) where: Base-Base interactions energy: -263.623 where: short stacking energy: -129.318 Base-Backbone interact. energy: -0.983 local terms energy: -124.479767 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: -0.000 (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: 179 Temperature: 1.050000 Total energy: -383.599142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.599142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.761322 (E_RNA) where: Base-Base interactions energy: -252.305 where: short stacking energy: -120.036 Base-Backbone interact. energy: -2.372 local terms energy: -129.084773 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -39.253 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: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -334.691896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.691896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.892635 (E_RNA) where: Base-Base interactions energy: -229.399 where: short stacking energy: -108.744 Base-Backbone interact. energy: -0.164 local terms energy: -105.329935 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -342.495310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.495310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.798831 (E_RNA) where: Base-Base interactions energy: -228.128 where: short stacking energy: -117.525 Base-Backbone interact. energy: -0.114 local terms energy: -114.556774 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -342.868660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.868660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.927469 (E_RNA) where: Base-Base interactions energy: -235.020 where: short stacking energy: -107.947 Base-Backbone interact. energy: -0.460 local terms energy: -107.447085 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -31.593 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: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -299.586667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.586667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.652603 (E_RNA) where: Base-Base interactions energy: -206.414 where: short stacking energy: -97.099 Base-Backbone interact. energy: -0.644 local terms energy: -92.594305 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -22.584 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: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -276.638107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.638107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.216337 (E_RNA) where: Base-Base interactions energy: -171.492 where: short stacking energy: -80.418 Base-Backbone interact. energy: -0.372 local terms energy: -105.352157 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -267.013772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.013772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.173576 (E_RNA) where: Base-Base interactions energy: -169.168 where: short stacking energy: -80.234 Base-Backbone interact. energy: 1.373 local terms energy: -99.377946 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -393.229113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.229113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.379683 (E_RNA) where: Base-Base interactions energy: -261.822 where: short stacking energy: -120.054 Base-Backbone interact. energy: -0.003 local terms energy: -131.554357 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -34.496 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: 180 Temperature: 0.950000 Total energy: -399.136471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.136471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.239726 (E_RNA) where: Base-Base interactions energy: -263.669 where: short stacking energy: -125.701 Base-Backbone interact. energy: 0.038 local terms energy: -135.608336 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -393.128486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.128486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.185861 (E_RNA) where: Base-Base interactions energy: -265.801 where: short stacking energy: -126.732 Base-Backbone interact. energy: -0.113 local terms energy: -127.271929 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -36.924 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: 180 Temperature: 1.050000 Total energy: -383.789113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.789113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.845926 (E_RNA) where: Base-Base interactions energy: -256.853 where: short stacking energy: -122.838 Base-Backbone interact. energy: -0.097 local terms energy: -126.895767 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -37.509 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: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -342.573794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.573794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.579733 (E_RNA) where: Base-Base interactions energy: -229.003 where: short stacking energy: -113.392 Base-Backbone interact. energy: -0.478 local terms energy: -113.099499 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -24.676 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: 180 Temperature: 1.150000 Total energy: -342.948319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.948319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.991062 (E_RNA) where: Base-Base interactions energy: -216.331 where: short stacking energy: -110.404 Base-Backbone interact. energy: -0.817 local terms energy: -125.843193 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -310.786970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.786970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.885170 (E_RNA) where: Base-Base interactions energy: -213.731 where: short stacking energy: -98.030 Base-Backbone interact. energy: 0.921 local terms energy: -98.075158 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -23.391 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: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -294.757898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.757898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.958034 (E_RNA) where: Base-Base interactions energy: -199.100 where: short stacking energy: -93.553 Base-Backbone interact. energy: -0.526 local terms energy: -95.331543 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -286.589511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.589511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.854898 (E_RNA) where: Base-Base interactions energy: -199.291 where: short stacking energy: -100.016 Base-Backbone interact. energy: -0.624 local terms energy: -86.939771 where: bonds (distance) C4'-P energy: -8.339 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -24.177 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: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -277.252551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.252551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.279967 (E_RNA) where: Base-Base interactions energy: -178.068 where: short stacking energy: -85.742 Base-Backbone interact. energy: -0.057 local terms energy: -99.155088 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -20.622 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: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -396.803205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.803205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.803205 (E_RNA) where: Base-Base interactions energy: -268.074 where: short stacking energy: -121.530 Base-Backbone interact. energy: -0.294 local terms energy: -128.434546 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: -0.000 (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: 181 Temperature: 0.950000 Total energy: -396.468527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.468527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.561148 (E_RNA) where: Base-Base interactions energy: -271.556 where: short stacking energy: -125.635 Base-Backbone interact. energy: -0.002 local terms energy: -125.003161 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -37.415 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: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -394.383217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.383217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.383217 (E_RNA) where: Base-Base interactions energy: -259.183 where: short stacking energy: -120.073 Base-Backbone interact. energy: -0.058 local terms energy: -135.141793 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.000 (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: 181 Temperature: 1.050000 Total energy: -383.944950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.944950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.997720 (E_RNA) where: Base-Base interactions energy: -258.555 where: short stacking energy: -123.738 Base-Backbone interact. energy: -0.318 local terms energy: -125.124431 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -35.866 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: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -355.684951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.684951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.110644 (E_RNA) where: Base-Base interactions energy: -228.914 where: short stacking energy: -115.843 Base-Backbone interact. energy: -0.906 local terms energy: -126.291120 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -323.536957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.536957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.933348 (E_RNA) where: Base-Base interactions energy: -208.491 where: short stacking energy: -97.795 Base-Backbone interact. energy: -0.070 local terms energy: -115.372551 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -27.368 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: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -319.395651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.395651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.523310 (E_RNA) where: Base-Base interactions energy: -209.037 where: short stacking energy: -104.738 Base-Backbone interact. energy: 0.139 local terms energy: -110.624967 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -26.925 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: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -329.990150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.990150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.004385 (E_RNA) where: Base-Base interactions energy: -222.763 where: short stacking energy: -107.372 Base-Backbone interact. energy: -0.162 local terms energy: -107.079317 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -31.375 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: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -300.602248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.602248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.610342 (E_RNA) where: Base-Base interactions energy: -204.841 where: short stacking energy: -89.397 Base-Backbone interact. energy: -1.173 local terms energy: -94.596446 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -268.518222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.518222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.570974 (E_RNA) where: Base-Base interactions energy: -177.425 where: short stacking energy: -83.464 Base-Backbone interact. energy: -0.958 local terms energy: -90.188391 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -404.924008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.924008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.954448 (E_RNA) where: Base-Base interactions energy: -274.404 where: short stacking energy: -129.152 Base-Backbone interact. energy: -0.120 local terms energy: -130.430165 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -37.889 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: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -390.661846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.661846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.733601 (E_RNA) where: Base-Base interactions energy: -263.101 where: short stacking energy: -123.462 Base-Backbone interact. energy: -0.636 local terms energy: -126.996636 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -387.795422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.795422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.859913 (E_RNA) where: Base-Base interactions energy: -268.225 where: short stacking energy: -128.744 Base-Backbone interact. energy: -0.192 local terms energy: -119.442728 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -35.204 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: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -363.113874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.113874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.113874 (E_RNA) where: Base-Base interactions energy: -244.408 where: short stacking energy: -123.285 Base-Backbone interact. energy: -1.168 local terms energy: -117.538034 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: -0.000 (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: 182 Temperature: 1.100000 Total energy: -370.289991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.289991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.327380 (E_RNA) where: Base-Base interactions energy: -256.168 where: short stacking energy: -122.539 Base-Backbone interact. energy: -0.161 local terms energy: -113.998347 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -319.308412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.308412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.408119 (E_RNA) where: Base-Base interactions energy: -221.231 where: short stacking energy: -107.859 Base-Backbone interact. energy: -0.373 local terms energy: -97.804135 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -25.575 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: 182 Temperature: 1.200000 Total energy: -319.585121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.585121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.841388 (E_RNA) where: Base-Base interactions energy: -210.091 where: short stacking energy: -108.529 Base-Backbone interact. energy: -0.446 local terms energy: -109.304319 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -337.436851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.436851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.562191 (E_RNA) where: Base-Base interactions energy: -227.666 where: short stacking energy: -111.956 Base-Backbone interact. energy: 0.104 local terms energy: -110.000751 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -300.758709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.758709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.915985 (E_RNA) where: Base-Base interactions energy: -197.352 where: short stacking energy: -87.454 Base-Backbone interact. energy: 1.448 local terms energy: -105.011763 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -21.844 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: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -285.240227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.240227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.287187 (E_RNA) where: Base-Base interactions energy: -186.210 where: short stacking energy: -83.971 Base-Backbone interact. energy: -1.208 local terms energy: -97.868981 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -22.514 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: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -406.471665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.471665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.477482 (E_RNA) where: Base-Base interactions energy: -279.776 where: short stacking energy: -129.486 Base-Backbone interact. energy: -1.429 local terms energy: -125.272378 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -38.457 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: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -399.026357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.026357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.039538 (E_RNA) where: Base-Base interactions energy: -269.375 where: short stacking energy: -121.795 Base-Backbone interact. energy: -0.051 local terms energy: -129.613316 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -34.974 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: 183 Temperature: 1.000000 Total energy: -384.786443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.786443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.833547 (E_RNA) where: Base-Base interactions energy: -267.968 where: short stacking energy: -136.348 Base-Backbone interact. energy: -0.001 local terms energy: -116.864473 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -39.324 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: 183 Temperature: 1.050000 Total energy: -381.345027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.345027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.345027 (E_RNA) where: Base-Base interactions energy: -258.145 where: short stacking energy: -116.552 Base-Backbone interact. energy: -0.599 local terms energy: -122.601845 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -36.328 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: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -372.743663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.743663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.919734 (E_RNA) where: Base-Base interactions energy: -250.362 where: short stacking energy: -123.977 Base-Backbone interact. energy: -0.695 local terms energy: -121.862699 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -33.044 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: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -344.794227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.794227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.832275 (E_RNA) where: Base-Base interactions energy: -232.628 where: short stacking energy: -108.007 Base-Backbone interact. energy: -0.084 local terms energy: -112.119981 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -362.830662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.830662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.944343 (E_RNA) where: Base-Base interactions energy: -247.075 where: short stacking energy: -115.748 Base-Backbone interact. energy: -1.827 local terms energy: -114.042770 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -268.938057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.938057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.036661 (E_RNA) where: Base-Base interactions energy: -176.656 where: short stacking energy: -70.965 Base-Backbone interact. energy: -0.581 local terms energy: -91.799205 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -17.238 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: 183 Temperature: 1.300000 Total energy: -286.211024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.211024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.279412 (E_RNA) where: Base-Base interactions energy: -186.430 where: short stacking energy: -90.015 Base-Backbone interact. energy: 0.163 local terms energy: -100.012376 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -19.749 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: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -287.599861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.599861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.957976 (E_RNA) where: Base-Base interactions energy: -195.574 where: short stacking energy: -89.724 Base-Backbone interact. energy: -0.297 local terms energy: -92.087044 where: bonds (distance) C4'-P energy: -13.355 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -398.308096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.308096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.342343 (E_RNA) where: Base-Base interactions energy: -270.388 where: short stacking energy: -123.560 Base-Backbone interact. energy: -0.002 local terms energy: -127.952417 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -35.404 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: 184 Temperature: 0.950000 Total energy: -402.852661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.852661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.996223 (E_RNA) where: Base-Base interactions energy: -265.386 where: short stacking energy: -125.144 Base-Backbone interact. energy: -0.150 local terms energy: -137.460408 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -37.142 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: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -379.309273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.309273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.477716 (E_RNA) where: Base-Base interactions energy: -257.119 where: short stacking energy: -121.877 Base-Backbone interact. energy: -0.099 local terms energy: -122.259272 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -385.386593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.386593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.407965 (E_RNA) where: Base-Base interactions energy: -258.581 where: short stacking energy: -126.596 Base-Backbone interact. energy: -0.356 local terms energy: -126.471129 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -36.342 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: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -380.477018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.477018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.482061 (E_RNA) where: Base-Base interactions energy: -251.990 where: short stacking energy: -111.020 Base-Backbone interact. energy: -0.201 local terms energy: -128.291178 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -350.843754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.843754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.869037 (E_RNA) where: Base-Base interactions energy: -244.192 where: short stacking energy: -121.118 Base-Backbone interact. energy: -0.387 local terms energy: -106.290079 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -349.427402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.427402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.465921 (E_RNA) where: Base-Base interactions energy: -237.464 where: short stacking energy: -101.433 Base-Backbone interact. energy: -0.571 local terms energy: -111.431226 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -30.417 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: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -275.823110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.823110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.895872 (E_RNA) where: Base-Base interactions energy: -172.602 where: short stacking energy: -73.342 Base-Backbone interact. energy: -0.463 local terms energy: -102.830152 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -20.313 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: 184 Temperature: 1.300000 Total energy: -292.698627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.698627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.830023 (E_RNA) where: Base-Base interactions energy: -192.219 where: short stacking energy: -87.963 Base-Backbone interact. energy: -0.817 local terms energy: -99.793578 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -21.362 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: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -243.900681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.900681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.060867 (E_RNA) where: Base-Base interactions energy: -159.067 where: short stacking energy: -83.312 Base-Backbone interact. energy: -0.309 local terms energy: -84.685448 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -407.475993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.475993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.645945 (E_RNA) where: Base-Base interactions energy: -273.204 where: short stacking energy: -128.776 Base-Backbone interact. energy: -0.131 local terms energy: -134.310174 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -37.207 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: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -394.589200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.589200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.632869 (E_RNA) where: Base-Base interactions energy: -261.154 where: short stacking energy: -120.024 Base-Backbone interact. energy: -0.087 local terms energy: -133.391346 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -384.647696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.647696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.719576 (E_RNA) where: Base-Base interactions energy: -259.817 where: short stacking energy: -125.513 Base-Backbone interact. energy: 0.051 local terms energy: -124.953344 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -33.678 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: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -368.273156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.273156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.283973 (E_RNA) where: Base-Base interactions energy: -245.332 where: short stacking energy: -122.834 Base-Backbone interact. energy: -0.411 local terms energy: -122.540620 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -34.209 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: 185 Temperature: 1.100000 Total energy: -377.009563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.009563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.114256 (E_RNA) where: Base-Base interactions energy: -255.869 where: short stacking energy: -127.303 Base-Backbone interact. energy: -0.007 local terms energy: -121.238466 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -37.463 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: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -351.745697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.745697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.818801 (E_RNA) where: Base-Base interactions energy: -237.654 where: short stacking energy: -111.014 Base-Backbone interact. energy: -0.441 local terms energy: -113.723972 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -28.577 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: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -347.415717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.415717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.655797 (E_RNA) where: Base-Base interactions energy: -229.268 where: short stacking energy: -113.460 Base-Backbone interact. energy: -0.319 local terms energy: -118.068780 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -34.197 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: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -285.212225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.212225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.356889 (E_RNA) where: Base-Base interactions energy: -196.762 where: short stacking energy: -91.089 Base-Backbone interact. energy: -1.228 local terms energy: -87.367432 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -16.848 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: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -290.591689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.591689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.661903 (E_RNA) where: Base-Base interactions energy: -196.419 where: short stacking energy: -88.701 Base-Backbone interact. energy: -0.251 local terms energy: -93.991239 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -261.989650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.989650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.155522 (E_RNA) where: Base-Base interactions energy: -172.645 where: short stacking energy: -86.343 Base-Backbone interact. energy: -0.351 local terms energy: -89.159817 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -18.288 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: 186 Temperature: 0.900000 Total energy: -407.495619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.495619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.495619 (E_RNA) where: Base-Base interactions energy: -267.783 where: short stacking energy: -130.833 Base-Backbone interact. energy: -0.589 local terms energy: -139.123570 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -36.178 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: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -383.621956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.621956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.649252 (E_RNA) where: Base-Base interactions energy: -252.166 where: short stacking energy: -121.820 Base-Backbone interact. energy: -1.068 local terms energy: -130.415087 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -36.863 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: 186 Temperature: 1.000000 Total energy: -380.698659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.698659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.700627 (E_RNA) where: Base-Base interactions energy: -259.050 where: short stacking energy: -124.144 Base-Backbone interact. energy: -0.432 local terms energy: -121.218726 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -34.640 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: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -374.017101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.017101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.131030 (E_RNA) where: Base-Base interactions energy: -254.720 where: short stacking energy: -114.839 Base-Backbone interact. energy: -0.817 local terms energy: -118.593782 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -344.698867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.698867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.838753 (E_RNA) where: Base-Base interactions energy: -229.181 where: short stacking energy: -113.991 Base-Backbone interact. energy: -0.579 local terms energy: -115.078126 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -31.636 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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -360.589823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.589823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.589823 (E_RNA) where: Base-Base interactions energy: -236.277 where: short stacking energy: -112.397 Base-Backbone interact. energy: -0.335 local terms energy: -123.977566 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -321.785409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.785409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.987384 (E_RNA) where: Base-Base interactions energy: -221.336 where: short stacking energy: -98.447 Base-Backbone interact. energy: -0.729 local terms energy: -99.922544 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -24.264 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: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -278.834167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.834167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.148483 (E_RNA) where: Base-Base interactions energy: -171.591 where: short stacking energy: -88.546 Base-Backbone interact. energy: -0.069 local terms energy: -107.488673 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -266.464304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.464304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.464304 (E_RNA) where: Base-Base interactions energy: -173.268 where: short stacking energy: -81.336 Base-Backbone interact. energy: -0.274 local terms energy: -92.922211 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -15.317 Dist. restrs. and SS energy: 0.000 (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: 186 Temperature: 1.350000 Total energy: -282.817687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.817687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.820398 (E_RNA) where: Base-Base interactions energy: -193.142 where: short stacking energy: -90.141 Base-Backbone interact. energy: -0.555 local terms energy: -89.123144 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -408.074746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.074746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.114372 (E_RNA) where: Base-Base interactions energy: -273.263 where: short stacking energy: -117.853 Base-Backbone interact. energy: -0.597 local terms energy: -134.254630 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -393.309107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.309107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.355306 (E_RNA) where: Base-Base interactions energy: -265.884 where: short stacking energy: -124.065 Base-Backbone interact. energy: -0.105 local terms energy: -127.366207 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -36.606 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: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -388.754762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.754762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.885242 (E_RNA) where: Base-Base interactions energy: -244.425 where: short stacking energy: -117.042 Base-Backbone interact. energy: -2.207 local terms energy: -142.253268 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -358.051315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.051315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.127927 (E_RNA) where: Base-Base interactions energy: -241.071 where: short stacking energy: -116.708 Base-Backbone interact. energy: -0.473 local terms energy: -116.583952 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -33.176 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: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -329.017103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.017103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.275495 (E_RNA) where: Base-Base interactions energy: -217.678 where: short stacking energy: -102.763 Base-Backbone interact. energy: -0.847 local terms energy: -110.750331 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -24.780 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: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -357.164388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.164388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.267351 (E_RNA) where: Base-Base interactions energy: -234.442 where: short stacking energy: -118.328 Base-Backbone interact. energy: -0.121 local terms energy: -122.704793 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -332.761212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.761212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.896748 (E_RNA) where: Base-Base interactions energy: -222.496 where: short stacking energy: -106.558 Base-Backbone interact. energy: -0.002 local terms energy: -110.398232 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -28.613 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: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -287.143367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.143367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.156555 (E_RNA) where: Base-Base interactions energy: -191.359 where: short stacking energy: -100.964 Base-Backbone interact. energy: 1.033 local terms energy: -96.831487 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -22.448 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: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -282.754982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.754982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.161566 (E_RNA) where: Base-Base interactions energy: -177.472 where: short stacking energy: -95.246 Base-Backbone interact. energy: -0.614 local terms energy: -105.075553 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -288.948162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.948162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.129859 (E_RNA) where: Base-Base interactions energy: -190.921 where: short stacking energy: -94.257 Base-Backbone interact. energy: -0.194 local terms energy: -98.014495 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -26.673 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: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -406.434903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.434903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.527063 (E_RNA) where: Base-Base interactions energy: -274.278 where: short stacking energy: -135.992 Base-Backbone interact. energy: -0.020 local terms energy: -132.228787 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -391.846952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.846952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.865660 (E_RNA) where: Base-Base interactions energy: -267.855 where: short stacking energy: -122.418 Base-Backbone interact. energy: -0.125 local terms energy: -123.885667 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -383.964163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.964163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.062674 (E_RNA) where: Base-Base interactions energy: -267.226 where: short stacking energy: -122.400 Base-Backbone interact. energy: -0.054 local terms energy: -116.783217 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -357.566831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.566831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.629834 (E_RNA) where: Base-Base interactions energy: -248.072 where: short stacking energy: -114.412 Base-Backbone interact. energy: -1.121 local terms energy: -108.436503 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -34.086 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: 188 Temperature: 1.100000 Total energy: -329.755477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.755477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.975021 (E_RNA) where: Base-Base interactions energy: -226.492 where: short stacking energy: -110.990 Base-Backbone interact. energy: -0.311 local terms energy: -103.172750 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -289.357873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.357873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.400437 (E_RNA) where: Base-Base interactions energy: -183.115 where: short stacking energy: -101.337 Base-Backbone interact. energy: 1.367 local terms energy: -107.651717 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -350.914570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.914570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.117498 (E_RNA) where: Base-Base interactions energy: -230.650 where: short stacking energy: -113.263 Base-Backbone interact. energy: -0.295 local terms energy: -120.173299 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -38.647 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: 188 Temperature: 1.250000 Total energy: -279.192006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.192006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.438121 (E_RNA) where: Base-Base interactions energy: -179.748 where: short stacking energy: -84.423 Base-Backbone interact. energy: -1.395 local terms energy: -98.294808 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -309.066381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.066381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.253803 (E_RNA) where: Base-Base interactions energy: -206.000 where: short stacking energy: -94.410 Base-Backbone interact. energy: -0.040 local terms energy: -103.213489 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -22.943 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -262.061682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.061682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.280761 (E_RNA) where: Base-Base interactions energy: -175.311 where: short stacking energy: -88.281 Base-Backbone interact. energy: -0.063 local terms energy: -86.906390 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -15.007 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: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -405.414979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.414979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.509180 (E_RNA) where: Base-Base interactions energy: -270.313 where: short stacking energy: -132.756 Base-Backbone interact. energy: -0.310 local terms energy: -134.885718 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -400.022572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.022572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.119998 (E_RNA) where: Base-Base interactions energy: -271.904 where: short stacking energy: -128.089 Base-Backbone interact. energy: -0.318 local terms energy: -127.897871 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -37.778 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: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -370.669534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.669534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.967111 (E_RNA) where: Base-Base interactions energy: -252.470 where: short stacking energy: -115.804 Base-Backbone interact. energy: -0.363 local terms energy: -118.134544 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -33.044 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: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -382.929027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.929027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.017712 (E_RNA) where: Base-Base interactions energy: -258.722 where: short stacking energy: -110.901 Base-Backbone interact. energy: -0.472 local terms energy: -123.823872 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -350.990326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.990326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.037986 (E_RNA) where: Base-Base interactions energy: -234.843 where: short stacking energy: -107.798 Base-Backbone interact. energy: -0.817 local terms energy: -115.377761 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -25.062 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: 189 Temperature: 1.150000 Total energy: -354.038646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.038646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.298410 (E_RNA) where: Base-Base interactions energy: -238.475 where: short stacking energy: -108.634 Base-Backbone interact. energy: -0.712 local terms energy: -115.111872 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -290.861947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.861947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.010348 (E_RNA) where: Base-Base interactions energy: -191.510 where: short stacking energy: -95.030 Base-Backbone interact. energy: 0.912 local terms energy: -100.412618 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -294.269482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.269482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.690297 (E_RNA) where: Base-Base interactions energy: -204.121 where: short stacking energy: -95.969 Base-Backbone interact. energy: 0.774 local terms energy: -91.343904 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -274.009565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.009565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.065560 (E_RNA) where: Base-Base interactions energy: -180.309 where: short stacking energy: -88.221 Base-Backbone interact. energy: -0.484 local terms energy: -93.272651 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -19.065 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: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -260.531276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.531276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.617774 (E_RNA) where: Base-Base interactions energy: -159.331 where: short stacking energy: -74.388 Base-Backbone interact. energy: -0.156 local terms energy: -101.130678 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -17.166 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: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -412.499836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.499836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.573282 (E_RNA) where: Base-Base interactions energy: -275.143 where: short stacking energy: -128.815 Base-Backbone interact. energy: -0.643 local terms energy: -136.787212 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -37.574 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: 190 Temperature: 0.950000 Total energy: -399.399898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.399898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.564579 (E_RNA) where: Base-Base interactions energy: -266.685 where: short stacking energy: -129.287 Base-Backbone interact. energy: -0.158 local terms energy: -132.721273 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -385.938790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.938790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.030032 (E_RNA) where: Base-Base interactions energy: -258.063 where: short stacking energy: -121.484 Base-Backbone interact. energy: -1.014 local terms energy: -126.953700 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -33.462 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: 190 Temperature: 1.050000 Total energy: -388.456178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.456178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.468285 (E_RNA) where: Base-Base interactions energy: -267.960 where: short stacking energy: -122.138 Base-Backbone interact. energy: -0.517 local terms energy: -119.991544 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -35.683 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: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -352.037708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.037708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.045983 (E_RNA) where: Base-Base interactions energy: -238.076 where: short stacking energy: -116.400 Base-Backbone interact. energy: -0.212 local terms energy: -113.757878 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -31.783 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: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -340.911432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.911432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.002290 (E_RNA) where: Base-Base interactions energy: -231.824 where: short stacking energy: -111.322 Base-Backbone interact. energy: 1.992 local terms energy: -111.170224 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -271.434409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.434409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.649278 (E_RNA) where: Base-Base interactions energy: -175.428 where: short stacking energy: -80.871 Base-Backbone interact. energy: -0.385 local terms energy: -95.835966 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -20.212 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: 190 Temperature: 1.250000 Total energy: -297.194042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.194042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.333401 (E_RNA) where: Base-Base interactions energy: -200.796 where: short stacking energy: -85.162 Base-Backbone interact. energy: 0.450 local terms energy: -96.987806 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -23.185 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: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -256.700292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.700292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.319990 (E_RNA) where: Base-Base interactions energy: -162.925 where: short stacking energy: -76.388 Base-Backbone interact. energy: -0.968 local terms energy: -93.426986 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -21.880 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: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -250.179187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.179187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.686158 (E_RNA) where: Base-Base interactions energy: -174.996 where: short stacking energy: -76.730 Base-Backbone interact. energy: -0.151 local terms energy: -75.539202 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -12.298 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -11.345 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: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -410.342006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.342006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.356538 (E_RNA) where: Base-Base interactions energy: -270.737 where: short stacking energy: -127.071 Base-Backbone interact. energy: -1.033 local terms energy: -138.586831 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -37.811 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: 191 Temperature: 0.950000 Total energy: -395.119811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.119811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.136182 (E_RNA) where: Base-Base interactions energy: -264.094 where: short stacking energy: -124.500 Base-Backbone interact. energy: -0.509 local terms energy: -130.533995 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -34.470 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: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -399.758418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.758418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.823491 (E_RNA) where: Base-Base interactions energy: -274.406 where: short stacking energy: -134.447 Base-Backbone interact. energy: -0.750 local terms energy: -124.667469 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -38.231 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: 191 Temperature: 1.050000 Total energy: -389.579546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.579546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.630991 (E_RNA) where: Base-Base interactions energy: -255.362 where: short stacking energy: -116.174 Base-Backbone interact. energy: -2.125 local terms energy: -132.144587 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -38.260 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: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -379.709630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.709630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.741794 (E_RNA) where: Base-Base interactions energy: -256.071 where: short stacking energy: -120.571 Base-Backbone interact. energy: -0.664 local terms energy: -123.006254 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -295.428518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.428518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.450008 (E_RNA) where: Base-Base interactions energy: -188.417 where: short stacking energy: -88.067 Base-Backbone interact. energy: -0.379 local terms energy: -106.654512 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -20.099 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: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -329.930493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.930493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.143673 (E_RNA) where: Base-Base interactions energy: -221.651 where: short stacking energy: -97.802 Base-Backbone interact. energy: -0.446 local terms energy: -108.047121 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -25.977 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: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -274.363624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.363624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.564314 (E_RNA) where: Base-Base interactions energy: -168.774 where: short stacking energy: -78.641 Base-Backbone interact. energy: 0.445 local terms energy: -106.235182 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -297.503544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.503544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.088092 (E_RNA) where: Base-Base interactions energy: -193.130 where: short stacking energy: -87.575 Base-Backbone interact. energy: -1.366 local terms energy: -103.592439 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -246.521769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.521769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.724982 (E_RNA) where: Base-Base interactions energy: -156.627 where: short stacking energy: -76.680 Base-Backbone interact. energy: -0.319 local terms energy: -93.779269 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -409.905706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.905706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.910335 (E_RNA) where: Base-Base interactions energy: -273.521 where: short stacking energy: -122.155 Base-Backbone interact. energy: -0.002 local terms energy: -136.388098 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -38.705 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: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -401.507100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.507100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.597990 (E_RNA) where: Base-Base interactions energy: -265.769 where: short stacking energy: -133.338 Base-Backbone interact. energy: -0.804 local terms energy: -135.024120 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -387.041429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.041429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.131465 (E_RNA) where: Base-Base interactions energy: -261.571 where: short stacking energy: -126.328 Base-Backbone interact. energy: -0.257 local terms energy: -125.303397 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -34.894 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: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -381.373456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.373456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.403810 (E_RNA) where: Base-Base interactions energy: -259.269 where: short stacking energy: -127.190 Base-Backbone interact. energy: -0.625 local terms energy: -121.510395 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -371.881042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.881042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.238443 (E_RNA) where: Base-Base interactions energy: -244.227 where: short stacking energy: -122.011 Base-Backbone interact. energy: -0.001 local terms energy: -128.011196 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -293.759091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.759091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.801963 (E_RNA) where: Base-Base interactions energy: -193.707 where: short stacking energy: -99.592 Base-Backbone interact. energy: -0.700 local terms energy: -99.395292 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -308.333282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.333282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.398687 (E_RNA) where: Base-Base interactions energy: -190.871 where: short stacking energy: -94.913 Base-Backbone interact. energy: -0.953 local terms energy: -116.574622 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -29.998 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: 192 Temperature: 1.250000 Total energy: -269.284919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.284919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.560556 (E_RNA) where: Base-Base interactions energy: -168.475 where: short stacking energy: -75.615 Base-Backbone interact. energy: -0.174 local terms energy: -100.911663 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -306.256785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.256785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.378531 (E_RNA) where: Base-Base interactions energy: -208.773 where: short stacking energy: -94.139 Base-Backbone interact. energy: 1.704 local terms energy: -99.309065 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -21.678 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: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -297.517176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.517176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.591724 (E_RNA) where: Base-Base interactions energy: -201.492 where: short stacking energy: -88.135 Base-Backbone interact. energy: -1.114 local terms energy: -94.985935 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -29.682 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: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -409.194440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.194440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.270221 (E_RNA) where: Base-Base interactions energy: -281.316 where: short stacking energy: -137.394 Base-Backbone interact. energy: 0.703 local terms energy: -128.656781 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -36.185 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: 193 Temperature: 0.950000 Total energy: -403.928926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.928926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.928926 (E_RNA) where: Base-Base interactions energy: -274.558 where: short stacking energy: -131.814 Base-Backbone interact. energy: -0.343 local terms energy: -129.027917 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -40.331 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: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -395.872037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.872037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.884783 (E_RNA) where: Base-Base interactions energy: -265.176 where: short stacking energy: -127.013 Base-Backbone interact. energy: -0.460 local terms energy: -130.247895 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -34.160 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: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -380.938405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.938405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.938405 (E_RNA) where: Base-Base interactions energy: -266.491 where: short stacking energy: -124.955 Base-Backbone interact. energy: -0.314 local terms energy: -114.132744 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -32.639 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: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -349.273391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.273391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.510226 (E_RNA) where: Base-Base interactions energy: -234.523 where: short stacking energy: -104.907 Base-Backbone interact. energy: -0.249 local terms energy: -114.738893 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -29.030 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -328.011662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.011662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.050155 (E_RNA) where: Base-Base interactions energy: -221.117 where: short stacking energy: -108.066 Base-Backbone interact. energy: -0.045 local terms energy: -106.887636 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -25.344 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: 193 Temperature: 1.200000 Total energy: -298.809089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.809089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.858750 (E_RNA) where: Base-Base interactions energy: -197.924 where: short stacking energy: -96.335 Base-Backbone interact. energy: -0.687 local terms energy: -100.248194 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -21.051 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: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -289.581282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.581282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.605496 (E_RNA) where: Base-Base interactions energy: -189.403 where: short stacking energy: -85.971 Base-Backbone interact. energy: -0.913 local terms energy: -99.289506 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -265.902524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.902524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.920727 (E_RNA) where: Base-Base interactions energy: -172.902 where: short stacking energy: -78.439 Base-Backbone interact. energy: -0.489 local terms energy: -92.529167 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -14.539 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: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -292.139250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.139250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.674603 (E_RNA) where: Base-Base interactions energy: -202.042 where: short stacking energy: -96.800 Base-Backbone interact. energy: 0.410 local terms energy: -91.042244 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -403.068029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.068029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.121960 (E_RNA) where: Base-Base interactions energy: -273.831 where: short stacking energy: -139.657 Base-Backbone interact. energy: -0.151 local terms energy: -129.140233 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -391.581754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.581754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.615408 (E_RNA) where: Base-Base interactions energy: -268.753 where: short stacking energy: -119.235 Base-Backbone interact. energy: -1.002 local terms energy: -121.860332 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -35.748 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: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -379.521439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.521439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.658338 (E_RNA) where: Base-Base interactions energy: -246.228 where: short stacking energy: -122.910 Base-Backbone interact. energy: -1.266 local terms energy: -132.163781 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -390.426370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.426370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.460559 (E_RNA) where: Base-Base interactions energy: -266.348 where: short stacking energy: -118.029 Base-Backbone interact. energy: -0.681 local terms energy: -123.431399 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -373.364836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.364836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.364836 (E_RNA) where: Base-Base interactions energy: -253.481 where: short stacking energy: -119.575 Base-Backbone interact. energy: -0.079 local terms energy: -119.804733 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: -0.000 (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: 194 Temperature: 1.150000 Total energy: -340.542049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.542049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.561463 (E_RNA) where: Base-Base interactions energy: -229.500 where: short stacking energy: -105.490 Base-Backbone interact. energy: 1.737 local terms energy: -112.798583 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -30.696 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: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -319.452998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.452998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.006315 (E_RNA) where: Base-Base interactions energy: -229.707 where: short stacking energy: -109.364 Base-Backbone interact. energy: -0.613 local terms energy: -89.686653 where: bonds (distance) C4'-P energy: -4.662 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -280.585189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.585189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.988720 (E_RNA) where: Base-Base interactions energy: -187.284 where: short stacking energy: -76.458 Base-Backbone interact. energy: 3.123 local terms energy: -96.828074 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -297.046785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.046785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.075978 (E_RNA) where: Base-Base interactions energy: -201.411 where: short stacking energy: -87.520 Base-Backbone interact. energy: -0.070 local terms energy: -95.594639 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -25.293 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -262.235948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.235948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.385532 (E_RNA) where: Base-Base interactions energy: -173.450 where: short stacking energy: -83.655 Base-Backbone interact. energy: -0.381 local terms energy: -88.555116 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -16.059 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -409.784943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.784943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.902278 (E_RNA) where: Base-Base interactions energy: -275.734 where: short stacking energy: -138.242 Base-Backbone interact. energy: -0.723 local terms energy: -133.445789 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -401.201526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.201526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.201526 (E_RNA) where: Base-Base interactions energy: -267.694 where: short stacking energy: -122.350 Base-Backbone interact. energy: -0.548 local terms energy: -132.959855 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: -0.000 (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: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -386.683237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.683237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.695311 (E_RNA) where: Base-Base interactions energy: -263.222 where: short stacking energy: -125.079 Base-Backbone interact. energy: -0.002 local terms energy: -123.472064 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -34.987 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: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -393.992742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.992742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.086553 (E_RNA) where: Base-Base interactions energy: -271.543 where: short stacking energy: -119.366 Base-Backbone interact. energy: -0.642 local terms energy: -121.901863 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -369.249684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.249684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.394494 (E_RNA) where: Base-Base interactions energy: -242.465 where: short stacking energy: -115.910 Base-Backbone interact. energy: -0.178 local terms energy: -126.751191 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -33.189 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: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -327.579042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.579042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.627619 (E_RNA) where: Base-Base interactions energy: -216.662 where: short stacking energy: -100.369 Base-Backbone interact. energy: 1.748 local terms energy: -112.714300 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -25.254 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: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -347.208907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.208907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.447276 (E_RNA) where: Base-Base interactions energy: -232.989 where: short stacking energy: -107.931 Base-Backbone interact. energy: -0.296 local terms energy: -114.161969 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -31.873 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: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -274.932658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.932658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.226781 (E_RNA) where: Base-Base interactions energy: -180.600 where: short stacking energy: -79.726 Base-Backbone interact. energy: -0.127 local terms energy: -94.500052 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -270.074241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.074241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.084680 (E_RNA) where: Base-Base interactions energy: -182.843 where: short stacking energy: -89.405 Base-Backbone interact. energy: -0.384 local terms energy: -86.857826 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -22.086 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: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -245.126888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.126888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.231491 (E_RNA) where: Base-Base interactions energy: -168.193 where: short stacking energy: -78.883 Base-Backbone interact. energy: 0.259 local terms energy: -77.297471 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -15.633 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: 196 Temperature: 0.900000 Total energy: -405.865693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.865693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.912424 (E_RNA) where: Base-Base interactions energy: -272.752 where: short stacking energy: -134.236 Base-Backbone interact. energy: 0.183 local terms energy: -133.343367 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -39.786 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: 196 Temperature: 0.950000 Total energy: -399.435894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.435894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.472723 (E_RNA) where: Base-Base interactions energy: -272.530 where: short stacking energy: -130.779 Base-Backbone interact. energy: -0.134 local terms energy: -126.808900 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -35.773 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: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -383.511676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.511676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.821799 (E_RNA) where: Base-Base interactions energy: -259.426 where: short stacking energy: -120.430 Base-Backbone interact. energy: -0.010 local terms energy: -124.385768 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -391.978708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.978708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.032389 (E_RNA) where: Base-Base interactions energy: -271.477 where: short stacking energy: -119.849 Base-Backbone interact. energy: -0.142 local terms energy: -120.413379 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -33.249 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: 196 Temperature: 1.100000 Total energy: -370.525453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.525453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.649048 (E_RNA) where: Base-Base interactions energy: -251.404 where: short stacking energy: -113.920 Base-Backbone interact. energy: -0.287 local terms energy: -118.958455 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -29.603 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: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -359.722433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.722433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.746985 (E_RNA) where: Base-Base interactions energy: -240.588 where: short stacking energy: -128.018 Base-Backbone interact. energy: -0.049 local terms energy: -119.109694 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -34.939 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: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -309.994347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.994347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.083277 (E_RNA) where: Base-Base interactions energy: -205.831 where: short stacking energy: -99.231 Base-Backbone interact. energy: -1.006 local terms energy: -103.246933 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -24.809 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: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -278.172149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.172149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.363003 (E_RNA) where: Base-Base interactions energy: -174.726 where: short stacking energy: -81.549 Base-Backbone interact. energy: -1.116 local terms energy: -102.520876 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -276.321715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.321715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.540199 (E_RNA) where: Base-Base interactions energy: -186.919 where: short stacking energy: -91.298 Base-Backbone interact. energy: -0.192 local terms energy: -89.428858 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -252.224759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.224759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.698747 (E_RNA) where: Base-Base interactions energy: -168.027 where: short stacking energy: -75.759 Base-Backbone interact. energy: -0.113 local terms energy: -84.558183 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -13.335 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -391.066017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.066017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.066017 (E_RNA) where: Base-Base interactions energy: -261.154 where: short stacking energy: -133.076 Base-Backbone interact. energy: -0.182 local terms energy: -129.729657 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -35.051 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: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -400.315782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.315782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.458898 (E_RNA) where: Base-Base interactions energy: -264.098 where: short stacking energy: -127.948 Base-Backbone interact. energy: -0.039 local terms energy: -136.322349 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -39.559 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: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -401.783723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.783723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.814472 (E_RNA) where: Base-Base interactions energy: -276.529 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.096 local terms energy: -125.189798 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -35.265 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: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -383.205210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.205210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.443284 (E_RNA) where: Base-Base interactions energy: -265.941 where: short stacking energy: -125.381 Base-Backbone interact. energy: -0.604 local terms energy: -116.898549 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -32.468 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: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -369.300993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.300993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.509986 (E_RNA) where: Base-Base interactions energy: -245.138 where: short stacking energy: -113.530 Base-Backbone interact. energy: -1.392 local terms energy: -122.979782 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -31.428 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: 197 Temperature: 1.150000 Total energy: -333.698126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.698126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.698126 (E_RNA) where: Base-Base interactions energy: -212.298 where: short stacking energy: -97.289 Base-Backbone interact. energy: -0.571 local terms energy: -120.829570 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.000 (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: 197 Temperature: 1.200000 Total energy: -328.287182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.287182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.355133 (E_RNA) where: Base-Base interactions energy: -227.124 where: short stacking energy: -100.823 Base-Backbone interact. energy: -0.510 local terms energy: -100.721164 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -25.029 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: 197 Temperature: 1.250000 Total energy: -290.888231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.888231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.017153 (E_RNA) where: Base-Base interactions energy: -199.010 where: short stacking energy: -93.562 Base-Backbone interact. energy: -0.429 local terms energy: -91.578167 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -15.232 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -264.093010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.093010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.116826 (E_RNA) where: Base-Base interactions energy: -170.477 where: short stacking energy: -71.914 Base-Backbone interact. energy: -1.750 local terms energy: -91.889775 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -11.776 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -267.787039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.787039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.336292 (E_RNA) where: Base-Base interactions energy: -174.203 where: short stacking energy: -83.676 Base-Backbone interact. energy: -0.144 local terms energy: -93.988913 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -402.599973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.599973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.621816 (E_RNA) where: Base-Base interactions energy: -271.151 where: short stacking energy: -129.023 Base-Backbone interact. energy: -0.284 local terms energy: -131.187515 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -36.705 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: 198 Temperature: 0.950000 Total energy: -393.403947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.403947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.459333 (E_RNA) where: Base-Base interactions energy: -273.741 where: short stacking energy: -135.237 Base-Backbone interact. energy: -0.005 local terms energy: -119.713433 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -36.704 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: 198 Temperature: 1.000000 Total energy: -393.461561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.461561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.542237 (E_RNA) where: Base-Base interactions energy: -265.461 where: short stacking energy: -126.187 Base-Backbone interact. energy: -0.441 local terms energy: -127.640074 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -35.952 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: 198 Temperature: 1.050000 Total energy: -387.564943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.564943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.587571 (E_RNA) where: Base-Base interactions energy: -263.405 where: short stacking energy: -123.404 Base-Backbone interact. energy: -1.095 local terms energy: -123.087162 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -363.624795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.624795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.763459 (E_RNA) where: Base-Base interactions energy: -253.237 where: short stacking energy: -116.815 Base-Backbone interact. energy: 0.700 local terms energy: -111.226161 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -36.514 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: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -345.326159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.326159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.359778 (E_RNA) where: Base-Base interactions energy: -230.654 where: short stacking energy: -106.563 Base-Backbone interact. energy: -0.328 local terms energy: -114.377367 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -29.826 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: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -333.273204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.273204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.403585 (E_RNA) where: Base-Base interactions energy: -232.123 where: short stacking energy: -99.556 Base-Backbone interact. energy: 2.117 local terms energy: -103.397048 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -28.965 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -282.081862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.081862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.097017 (E_RNA) where: Base-Base interactions energy: -188.382 where: short stacking energy: -87.460 Base-Backbone interact. energy: -0.285 local terms energy: -93.429938 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -19.503 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: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -267.952728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.952728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.249057 (E_RNA) where: Base-Base interactions energy: -172.283 where: short stacking energy: -91.517 Base-Backbone interact. energy: -0.916 local terms energy: -95.050263 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -259.862797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.862797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.989507 (E_RNA) where: Base-Base interactions energy: -179.961 where: short stacking energy: -87.736 Base-Backbone interact. energy: -0.607 local terms energy: -79.421918 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -10.356 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -21.659 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: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -406.043894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.043894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.092562 (E_RNA) where: Base-Base interactions energy: -276.045 where: short stacking energy: -135.110 Base-Backbone interact. energy: -0.718 local terms energy: -129.330316 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -41.305 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: 199 Temperature: 0.950000 Total energy: -401.875787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.875787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.875787 (E_RNA) where: Base-Base interactions energy: -273.803 where: short stacking energy: -125.204 Base-Backbone interact. energy: -0.811 local terms energy: -127.261593 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: -0.000 (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: 199 Temperature: 1.000000 Total energy: -399.493159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.493159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.581804 (E_RNA) where: Base-Base interactions energy: -264.118 where: short stacking energy: -128.592 Base-Backbone interact. energy: -0.867 local terms energy: -134.596724 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -387.077199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.077199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.086153 (E_RNA) where: Base-Base interactions energy: -261.313 where: short stacking energy: -125.027 Base-Backbone interact. energy: 0.628 local terms energy: -126.401148 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -33.604 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: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -348.250341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.250341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.263291 (E_RNA) where: Base-Base interactions energy: -234.001 where: short stacking energy: -106.514 Base-Backbone interact. energy: -0.301 local terms energy: -113.961644 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -28.905 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: 199 Temperature: 1.150000 Total energy: -318.034708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.034708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.228001 (E_RNA) where: Base-Base interactions energy: -204.673 where: short stacking energy: -96.163 Base-Backbone interact. energy: -0.167 local terms energy: -113.388324 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -342.307324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.307324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.412772 (E_RNA) where: Base-Base interactions energy: -232.860 where: short stacking energy: -114.147 Base-Backbone interact. energy: -0.048 local terms energy: -109.503978 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -34.994 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: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -288.797792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.797792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.857098 (E_RNA) where: Base-Base interactions energy: -181.500 where: short stacking energy: -85.181 Base-Backbone interact. energy: -0.005 local terms energy: -107.352109 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -19.280 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: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -301.767437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.767437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.886539 (E_RNA) where: Base-Base interactions energy: -201.176 where: short stacking energy: -96.172 Base-Backbone interact. energy: -0.026 local terms energy: -100.684277 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -24.272 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: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -268.648815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.648815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.956780 (E_RNA) where: Base-Base interactions energy: -173.071 where: short stacking energy: -86.464 Base-Backbone interact. energy: -0.175 local terms energy: -95.710610 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -404.686642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.686642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.795891 (E_RNA) where: Base-Base interactions energy: -268.514 where: short stacking energy: -130.250 Base-Backbone interact. energy: -0.088 local terms energy: -136.193784 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -37.725 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: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -393.578605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.578605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.647633 (E_RNA) where: Base-Base interactions energy: -261.705 where: short stacking energy: -128.325 Base-Backbone interact. energy: -0.366 local terms energy: -131.577224 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -39.134 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: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -397.112666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.112666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.120943 (E_RNA) where: Base-Base interactions energy: -275.674 where: short stacking energy: -131.100 Base-Backbone interact. energy: -0.293 local terms energy: -121.153767 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -38.781 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: 200 Temperature: 1.050000 Total energy: -372.871881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.871881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.916913 (E_RNA) where: Base-Base interactions energy: -252.944 where: short stacking energy: -123.672 Base-Backbone interact. energy: -1.163 local terms energy: -118.810557 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -33.091 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: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -347.043825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.043825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.232221 (E_RNA) where: Base-Base interactions energy: -230.903 where: short stacking energy: -110.488 Base-Backbone interact. energy: -0.055 local terms energy: -116.273726 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -30.453 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: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -321.726175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.726175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.112886 (E_RNA) where: Base-Base interactions energy: -215.423 where: short stacking energy: -103.880 Base-Backbone interact. energy: -0.350 local terms energy: -106.339471 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -335.613378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.613378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.637024 (E_RNA) where: Base-Base interactions energy: -224.554 where: short stacking energy: -98.888 Base-Backbone interact. energy: -0.326 local terms energy: -110.757087 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -30.241 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: 200 Temperature: 1.250000 Total energy: -289.015645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.015645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.136084 (E_RNA) where: Base-Base interactions energy: -193.267 where: short stacking energy: -94.870 Base-Backbone interact. energy: -0.616 local terms energy: -95.252700 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -24.946 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: 200 Temperature: 1.300000 Total energy: -260.738069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.738069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.942394 (E_RNA) where: Base-Base interactions energy: -173.726 where: short stacking energy: -95.027 Base-Backbone interact. energy: -0.029 local terms energy: -87.186942 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -10.207 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -20.556 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: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -299.962301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.962301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.161085 (E_RNA) where: Base-Base interactions energy: -206.888 where: short stacking energy: -94.620 Base-Backbone interact. energy: -0.021 local terms energy: -93.252287 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -21.248 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: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -411.460679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.460679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.488749 (E_RNA) where: Base-Base interactions energy: -271.671 where: short stacking energy: -129.454 Base-Backbone interact. energy: -1.949 local terms energy: -137.868540 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -37.173 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: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -396.010220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.010220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.147709 (E_RNA) where: Base-Base interactions energy: -270.679 where: short stacking energy: -121.363 Base-Backbone interact. energy: -0.535 local terms energy: -124.933823 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -388.992014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.992014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.032940 (E_RNA) where: Base-Base interactions energy: -262.668 where: short stacking energy: -130.115 Base-Backbone interact. energy: -0.099 local terms energy: -126.265798 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -36.136 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: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -378.675738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.675738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.698417 (E_RNA) where: Base-Base interactions energy: -271.185 where: short stacking energy: -129.211 Base-Backbone interact. energy: -0.004 local terms energy: -107.509270 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -34.848 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: 201 Temperature: 1.100000 Total energy: -358.039857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.039857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.134910 (E_RNA) where: Base-Base interactions energy: -236.276 where: short stacking energy: -104.484 Base-Backbone interact. energy: -1.975 local terms energy: -119.883853 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -31.782 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: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -367.462222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.462222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.709427 (E_RNA) where: Base-Base interactions energy: -250.882 where: short stacking energy: -116.251 Base-Backbone interact. energy: -0.005 local terms energy: -116.822649 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -324.077005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.077005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.093543 (E_RNA) where: Base-Base interactions energy: -211.799 where: short stacking energy: -103.189 Base-Backbone interact. energy: -1.758 local terms energy: -110.536339 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -31.123 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: 201 Temperature: 1.250000 Total energy: -313.159988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.159988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.159988 (E_RNA) where: Base-Base interactions energy: -209.416 where: short stacking energy: -98.621 Base-Backbone interact. energy: -1.032 local terms energy: -102.712153 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -24.056 Dist. restrs. and SS energy: 0.000 (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: 201 Temperature: 1.300000 Total energy: -274.759945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.759945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.942473 (E_RNA) where: Base-Base interactions energy: -178.552 where: short stacking energy: -92.890 Base-Backbone interact. energy: -1.010 local terms energy: -95.380247 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -290.419973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.419973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.436954 (E_RNA) where: Base-Base interactions energy: -193.977 where: short stacking energy: -93.208 Base-Backbone interact. energy: -0.051 local terms energy: -96.408472 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -25.507 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: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -407.959136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.959136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.964763 (E_RNA) where: Base-Base interactions energy: -274.547 where: short stacking energy: -131.741 Base-Backbone interact. energy: -1.199 local terms energy: -132.218927 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -41.272 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: 202 Temperature: 0.950000 Total energy: -395.191465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.191465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.194157 (E_RNA) where: Base-Base interactions energy: -281.313 where: short stacking energy: -129.102 Base-Backbone interact. energy: 1.260 local terms energy: -115.141668 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -389.821373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.821373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.979131 (E_RNA) where: Base-Base interactions energy: -268.481 where: short stacking energy: -129.732 Base-Backbone interact. energy: -0.950 local terms energy: -120.547856 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -370.119024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.119024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.197264 (E_RNA) where: Base-Base interactions energy: -244.505 where: short stacking energy: -108.854 Base-Backbone interact. energy: -1.451 local terms energy: -124.241002 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -34.956 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: 202 Temperature: 1.100000 Total energy: -388.262511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.262511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.262511 (E_RNA) where: Base-Base interactions energy: -265.613 where: short stacking energy: -129.742 Base-Backbone interact. energy: -0.001 local terms energy: -122.648290 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: -0.000 (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: 202 Temperature: 1.150000 Total energy: -336.123091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.123091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.235646 (E_RNA) where: Base-Base interactions energy: -225.727 where: short stacking energy: -92.219 Base-Backbone interact. energy: 1.112 local terms energy: -111.621268 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -310.813952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.813952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.934172 (E_RNA) where: Base-Base interactions energy: -215.899 where: short stacking energy: -102.035 Base-Backbone interact. energy: 0.348 local terms energy: -95.383529 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -24.555 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: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -295.913714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.913714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.913714 (E_RNA) where: Base-Base interactions energy: -196.765 where: short stacking energy: -96.296 Base-Backbone interact. energy: -0.190 local terms energy: -98.958583 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.000 (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: 202 Temperature: 1.300000 Total energy: -286.939844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.939844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.061462 (E_RNA) where: Base-Base interactions energy: -191.093 where: short stacking energy: -84.465 Base-Backbone interact. energy: 0.049 local terms energy: -96.017003 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -19.410 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: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -261.494812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.494812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.535168 (E_RNA) where: Base-Base interactions energy: -179.439 where: short stacking energy: -68.941 Base-Backbone interact. energy: -0.209 local terms energy: -81.887750 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -8.613 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -14.785 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: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -408.350480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.350480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.501840 (E_RNA) where: Base-Base interactions energy: -266.984 where: short stacking energy: -122.897 Base-Backbone interact. energy: -0.320 local terms energy: -141.198178 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -39.367 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: 203 Temperature: 0.950000 Total energy: -404.562280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.562280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.590884 (E_RNA) where: Base-Base interactions energy: -268.540 where: short stacking energy: -131.347 Base-Backbone interact. energy: -0.584 local terms energy: -135.467334 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -398.174439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.174439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.235938 (E_RNA) where: Base-Base interactions energy: -269.383 where: short stacking energy: -121.396 Base-Backbone interact. energy: -1.614 local terms energy: -127.238786 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -39.909 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: 203 Temperature: 1.050000 Total energy: -386.342839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.342839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.441872 (E_RNA) where: Base-Base interactions energy: -256.996 where: short stacking energy: -127.176 Base-Backbone interact. energy: -1.765 local terms energy: -127.681449 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -37.747 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: 203 Temperature: 1.100000 Total energy: -354.220825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.220825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.294596 (E_RNA) where: Base-Base interactions energy: -239.540 where: short stacking energy: -119.692 Base-Backbone interact. energy: -0.222 local terms energy: -114.533341 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -31.375 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: 203 Temperature: 1.150000 Total energy: -298.095648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.095648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.302049 (E_RNA) where: Base-Base interactions energy: -190.505 where: short stacking energy: -95.657 Base-Backbone interact. energy: -1.275 local terms energy: -106.522405 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -22.215 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: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -311.742842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.742842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.980732 (E_RNA) where: Base-Base interactions energy: -202.259 where: short stacking energy: -96.586 Base-Backbone interact. energy: -0.732 local terms energy: -108.989039 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -26.224 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: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -273.018875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.018875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.090574 (E_RNA) where: Base-Base interactions energy: -176.495 where: short stacking energy: -84.197 Base-Backbone interact. energy: -0.448 local terms energy: -96.147876 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -19.139 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: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -301.559931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.559931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.675482 (E_RNA) where: Base-Base interactions energy: -204.191 where: short stacking energy: -89.099 Base-Backbone interact. energy: -0.887 local terms energy: -96.597619 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -255.169789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.169789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.777830 (E_RNA) where: Base-Base interactions energy: -166.112 where: short stacking energy: -76.417 Base-Backbone interact. energy: 2.925 local terms energy: -92.590826 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -411.088600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.088600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.098806 (E_RNA) where: Base-Base interactions energy: -275.991 where: short stacking energy: -135.880 Base-Backbone interact. energy: -0.525 local terms energy: -134.582749 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -41.071 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: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -401.454877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.454877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.570434 (E_RNA) where: Base-Base interactions energy: -276.611 where: short stacking energy: -126.084 Base-Backbone interact. energy: -0.021 local terms energy: -124.939013 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -389.198200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.198200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.383262 (E_RNA) where: Base-Base interactions energy: -261.492 where: short stacking energy: -123.791 Base-Backbone interact. energy: -0.039 local terms energy: -127.851859 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -36.150 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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -385.961828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.961828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.058713 (E_RNA) where: Base-Base interactions energy: -270.970 where: short stacking energy: -125.046 Base-Backbone interact. energy: -1.285 local terms energy: -113.803886 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -36.857 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: 204 Temperature: 1.100000 Total energy: -323.492942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.492942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.524824 (E_RNA) where: Base-Base interactions energy: -214.614 where: short stacking energy: -98.770 Base-Backbone interact. energy: -1.387 local terms energy: -107.524320 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -358.314422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.314422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.658148 (E_RNA) where: Base-Base interactions energy: -240.796 where: short stacking energy: -112.151 Base-Backbone interact. energy: -0.002 local terms energy: -117.860345 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -298.084314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.084314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.159031 (E_RNA) where: Base-Base interactions energy: -191.132 where: short stacking energy: -88.573 Base-Backbone interact. energy: 0.167 local terms energy: -107.194459 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -26.291 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: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -292.669755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.669755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.811770 (E_RNA) where: Base-Base interactions energy: -188.421 where: short stacking energy: -84.179 Base-Backbone interact. energy: -1.197 local terms energy: -103.193934 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -24.384 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: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -289.957523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.957523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.027790 (E_RNA) where: Base-Base interactions energy: -194.150 where: short stacking energy: -87.485 Base-Backbone interact. energy: -0.075 local terms energy: -95.802722 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -272.400464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.400464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.570991 (E_RNA) where: Base-Base interactions energy: -172.698 where: short stacking energy: -83.144 Base-Backbone interact. energy: -0.676 local terms energy: -99.196485 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -14.024 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -405.520613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.520613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.521144 (E_RNA) where: Base-Base interactions energy: -280.522 where: short stacking energy: -124.986 Base-Backbone interact. energy: -0.043 local terms energy: -124.956083 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -35.898 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: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -402.191445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.191445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.290585 (E_RNA) where: Base-Base interactions energy: -270.717 where: short stacking energy: -134.700 Base-Backbone interact. energy: -0.023 local terms energy: -131.550493 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -391.987501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.987501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.029097 (E_RNA) where: Base-Base interactions energy: -263.651 where: short stacking energy: -122.952 Base-Backbone interact. energy: -1.398 local terms energy: -126.980700 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -39.517 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: 205 Temperature: 1.050000 Total energy: -388.595609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.595609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.731789 (E_RNA) where: Base-Base interactions energy: -261.501 where: short stacking energy: -129.699 Base-Backbone interact. energy: -0.173 local terms energy: -127.057871 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -39.053 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: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -338.309323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.309323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.384867 (E_RNA) where: Base-Base interactions energy: -217.623 where: short stacking energy: -96.445 Base-Backbone interact. energy: -0.136 local terms energy: -120.625885 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -286.543280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.543280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.609865 (E_RNA) where: Base-Base interactions energy: -193.767 where: short stacking energy: -101.766 Base-Backbone interact. energy: -0.405 local terms energy: -92.438734 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -24.247 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: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -307.788286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.788286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.071689 (E_RNA) where: Base-Base interactions energy: -201.473 where: short stacking energy: -91.323 Base-Backbone interact. energy: -0.626 local terms energy: -105.973048 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -21.192 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: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -288.818691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.818691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.966864 (E_RNA) where: Base-Base interactions energy: -189.357 where: short stacking energy: -90.136 Base-Backbone interact. energy: -0.127 local terms energy: -99.483141 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -17.740 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: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -287.616368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.616368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.659091 (E_RNA) where: Base-Base interactions energy: -192.415 where: short stacking energy: -99.371 Base-Backbone interact. energy: -0.227 local terms energy: -95.017868 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -26.638 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: 205 Temperature: 1.350000 Total energy: -272.203761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.203761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.263347 (E_RNA) where: Base-Base interactions energy: -178.991 where: short stacking energy: -79.902 Base-Backbone interact. energy: -0.191 local terms energy: -93.081034 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -16.217 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: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -403.920326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.920326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.031587 (E_RNA) where: Base-Base interactions energy: -276.963 where: short stacking energy: -134.931 Base-Backbone interact. energy: -0.340 local terms energy: -126.728455 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -392.134646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.134646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.203209 (E_RNA) where: Base-Base interactions energy: -258.600 where: short stacking energy: -116.594 Base-Backbone interact. energy: -0.615 local terms energy: -132.987656 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -37.081 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: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -384.967826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.967826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.018114 (E_RNA) where: Base-Base interactions energy: -262.255 where: short stacking energy: -119.050 Base-Backbone interact. energy: -2.097 local terms energy: -120.665941 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -381.091438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.091438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.091438 (E_RNA) where: Base-Base interactions energy: -259.020 where: short stacking energy: -117.990 Base-Backbone interact. energy: -0.332 local terms energy: -121.739599 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -37.178 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: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -343.485745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.485745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.486257 (E_RNA) where: Base-Base interactions energy: -229.294 where: short stacking energy: -110.998 Base-Backbone interact. energy: -0.353 local terms energy: -113.839327 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -30.826 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: 206 Temperature: 1.150000 Total energy: -308.505633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.505633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.507053 (E_RNA) where: Base-Base interactions energy: -203.590 where: short stacking energy: -101.514 Base-Backbone interact. energy: -0.560 local terms energy: -104.357245 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -23.137 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: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -306.875042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.875042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.059124 (E_RNA) where: Base-Base interactions energy: -206.681 where: short stacking energy: -101.691 Base-Backbone interact. energy: -0.091 local terms energy: -100.287119 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -24.285 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: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -302.925659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.925659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.925659 (E_RNA) where: Base-Base interactions energy: -200.489 where: short stacking energy: -97.561 Base-Backbone interact. energy: 0.025 local terms energy: -102.462460 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: -0.000 (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: 206 Temperature: 1.300000 Total energy: -303.781473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.781473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.866256 (E_RNA) where: Base-Base interactions energy: -205.894 where: short stacking energy: -92.995 Base-Backbone interact. energy: -0.276 local terms energy: -97.696165 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -22.442 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: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -290.550401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.550401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.639216 (E_RNA) where: Base-Base interactions energy: -190.674 where: short stacking energy: -91.623 Base-Backbone interact. energy: -0.552 local terms energy: -99.413683 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -17.537 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: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -410.813293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.813293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.813293 (E_RNA) where: Base-Base interactions energy: -278.480 where: short stacking energy: -123.205 Base-Backbone interact. energy: -0.873 local terms energy: -131.460642 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: -0.000 (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: 207 Temperature: 0.950000 Total energy: -403.546120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.546120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.916316 (E_RNA) where: Base-Base interactions energy: -283.664 where: short stacking energy: -134.214 Base-Backbone interact. energy: -0.618 local terms energy: -119.634832 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -389.865068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.865068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.896571 (E_RNA) where: Base-Base interactions energy: -261.854 where: short stacking energy: -115.633 Base-Backbone interact. energy: -0.598 local terms energy: -127.445235 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -32.236 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: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -387.895659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.895659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.049341 (E_RNA) where: Base-Base interactions energy: -269.389 where: short stacking energy: -125.531 Base-Backbone interact. energy: -0.659 local terms energy: -118.001812 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -340.604383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.604383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.760447 (E_RNA) where: Base-Base interactions energy: -227.572 where: short stacking energy: -102.424 Base-Backbone interact. energy: 0.148 local terms energy: -113.336992 where: bonds (distance) C4'-P energy: -10.420 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -29.169 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: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -312.854710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.854710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.951213 (E_RNA) where: Base-Base interactions energy: -207.941 where: short stacking energy: -92.960 Base-Backbone interact. energy: -1.776 local terms energy: -103.234352 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -20.583 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: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -298.674405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.674405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.685898 (E_RNA) where: Base-Base interactions energy: -189.746 where: short stacking energy: -101.084 Base-Backbone interact. energy: -0.684 local terms energy: -108.256132 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -25.254 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: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -313.174523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.174523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.275635 (E_RNA) where: Base-Base interactions energy: -207.521 where: short stacking energy: -100.022 Base-Backbone interact. energy: -0.113 local terms energy: -105.641711 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -303.327984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.327984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.974367 (E_RNA) where: Base-Base interactions energy: -190.549 where: short stacking energy: -89.267 Base-Backbone interact. energy: -0.376 local terms energy: -113.048682 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -252.881059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.881059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.207392 (E_RNA) where: Base-Base interactions energy: -159.533 where: short stacking energy: -79.004 Base-Backbone interact. energy: 0.655 local terms energy: -94.329090 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -18.865 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: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -414.762981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.762981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.953170 (E_RNA) where: Base-Base interactions energy: -272.991 where: short stacking energy: -128.408 Base-Backbone interact. energy: 0.286 local terms energy: -142.247653 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -399.111325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.111325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.178375 (E_RNA) where: Base-Base interactions energy: -264.772 where: short stacking energy: -132.720 Base-Backbone interact. energy: -0.069 local terms energy: -134.336421 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -38.131 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: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -388.162305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.162305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.175759 (E_RNA) where: Base-Base interactions energy: -270.702 where: short stacking energy: -121.982 Base-Backbone interact. energy: -0.559 local terms energy: -116.914739 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -36.484 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: 208 Temperature: 1.050000 Total energy: -370.758883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.758883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.830915 (E_RNA) where: Base-Base interactions energy: -252.666 where: short stacking energy: -120.207 Base-Backbone interact. energy: -0.064 local terms energy: -118.100417 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -35.168 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: 208 Temperature: 1.100000 Total energy: -310.905423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.905423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.946567 (E_RNA) where: Base-Base interactions energy: -206.165 where: short stacking energy: -97.663 Base-Backbone interact. energy: 3.537 local terms energy: -108.319173 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -311.908357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.908357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.023778 (E_RNA) where: Base-Base interactions energy: -196.176 where: short stacking energy: -86.314 Base-Backbone interact. energy: -0.599 local terms energy: -115.248730 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -275.886672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.886672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.174223 (E_RNA) where: Base-Base interactions energy: -175.151 where: short stacking energy: -87.470 Base-Backbone interact. energy: 0.826 local terms energy: -101.848878 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -274.201988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.201988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.321951 (E_RNA) where: Base-Base interactions energy: -180.870 where: short stacking energy: -81.066 Base-Backbone interact. energy: -0.590 local terms energy: -92.862216 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -21.395 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: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -288.760471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.760471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.817415 (E_RNA) where: Base-Base interactions energy: -184.189 where: short stacking energy: -86.685 Base-Backbone interact. energy: -0.183 local terms energy: -104.444962 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -20.921 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -288.524962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.524962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.847679 (E_RNA) where: Base-Base interactions energy: -196.515 where: short stacking energy: -94.300 Base-Backbone interact. energy: 0.288 local terms energy: -92.621053 where: bonds (distance) C4'-P energy: -8.521 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -400.687145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.687145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.696647 (E_RNA) where: Base-Base interactions energy: -267.666 where: short stacking energy: -131.263 Base-Backbone interact. energy: -1.218 local terms energy: -131.812920 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -402.611333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.611333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.611333 (E_RNA) where: Base-Base interactions energy: -269.756 where: short stacking energy: -138.992 Base-Backbone interact. energy: -0.003 local terms energy: -132.852516 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: -0.000 (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: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -385.532051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.532051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.571784 (E_RNA) where: Base-Base interactions energy: -259.684 where: short stacking energy: -119.981 Base-Backbone interact. energy: -1.069 local terms energy: -124.818488 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -31.459 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: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -375.857364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.857364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.920498 (E_RNA) where: Base-Base interactions energy: -258.513 where: short stacking energy: -106.432 Base-Backbone interact. energy: -0.084 local terms energy: -117.322767 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -314.340105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.340105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.387553 (E_RNA) where: Base-Base interactions energy: -205.546 where: short stacking energy: -96.866 Base-Backbone interact. energy: -1.436 local terms energy: -107.406154 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -23.471 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: 209 Temperature: 1.150000 Total energy: -321.516688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.516688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.551636 (E_RNA) where: Base-Base interactions energy: -211.453 where: short stacking energy: -90.691 Base-Backbone interact. energy: -1.069 local terms energy: -109.030273 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -20.242 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: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -287.992854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.992854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.099433 (E_RNA) where: Base-Base interactions energy: -182.229 where: short stacking energy: -88.892 Base-Backbone interact. energy: -0.303 local terms energy: -105.568077 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -298.166070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.166070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.468945 (E_RNA) where: Base-Base interactions energy: -209.647 where: short stacking energy: -89.346 Base-Backbone interact. energy: -0.465 local terms energy: -88.357215 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -236.987530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.987530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.042335 (E_RNA) where: Base-Base interactions energy: -156.208 where: short stacking energy: -79.275 Base-Backbone interact. energy: -0.200 local terms energy: -80.634288 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -10.537 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: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -261.298232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.298232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.416305 (E_RNA) where: Base-Base interactions energy: -166.112 where: short stacking energy: -75.906 Base-Backbone interact. energy: -0.300 local terms energy: -95.003546 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -16.027 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -405.926702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.926702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.928415 (E_RNA) where: Base-Base interactions energy: -274.618 where: short stacking energy: -142.967 Base-Backbone interact. energy: -0.001 local terms energy: -131.309866 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -39.266 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: 210 Temperature: 0.950000 Total energy: -397.688499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.688499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.735257 (E_RNA) where: Base-Base interactions energy: -263.452 where: short stacking energy: -118.479 Base-Backbone interact. energy: -0.576 local terms energy: -133.706542 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -36.106 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: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -393.397972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.397972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.401769 (E_RNA) where: Base-Base interactions energy: -265.982 where: short stacking energy: -123.602 Base-Backbone interact. energy: -0.021 local terms energy: -127.398963 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -365.731977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.731977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.784612 (E_RNA) where: Base-Base interactions energy: -246.586 where: short stacking energy: -111.418 Base-Backbone interact. energy: -0.624 local terms energy: -118.574688 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -35.891 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: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -366.536796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.536796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.557804 (E_RNA) where: Base-Base interactions energy: -249.096 where: short stacking energy: -122.251 Base-Backbone interact. energy: -1.496 local terms energy: -115.966276 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -32.432 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -318.956079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.956079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.000981 (E_RNA) where: Base-Base interactions energy: -205.307 where: short stacking energy: -93.790 Base-Backbone interact. energy: -0.353 local terms energy: -113.340831 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -317.957538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.957538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.038795 (E_RNA) where: Base-Base interactions energy: -211.718 where: short stacking energy: -97.937 Base-Backbone interact. energy: -1.030 local terms energy: -105.291251 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -286.577312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.577312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.748242 (E_RNA) where: Base-Base interactions energy: -176.897 where: short stacking energy: -85.757 Base-Backbone interact. energy: -0.965 local terms energy: -108.886274 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -25.927 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: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -255.612651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.612651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.756737 (E_RNA) where: Base-Base interactions energy: -164.277 where: short stacking energy: -83.189 Base-Backbone interact. energy: 0.805 local terms energy: -92.284955 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -19.965 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: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -251.169988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.169988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.197220 (E_RNA) where: Base-Base interactions energy: -157.341 where: short stacking energy: -70.828 Base-Backbone interact. energy: 0.115 local terms energy: -93.971799 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -11.120 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: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -405.016790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.016790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.027699 (E_RNA) where: Base-Base interactions energy: -270.762 where: short stacking energy: -137.955 Base-Backbone interact. energy: -0.656 local terms energy: -133.610038 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -37.869 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: 211 Temperature: 0.950000 Total energy: -402.049499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.049499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.289620 (E_RNA) where: Base-Base interactions energy: -259.772 where: short stacking energy: -123.806 Base-Backbone interact. energy: -0.443 local terms energy: -142.074600 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -390.114419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.114419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.118560 (E_RNA) where: Base-Base interactions energy: -260.108 where: short stacking energy: -119.756 Base-Backbone interact. energy: -0.598 local terms energy: -129.411713 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -37.072 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: 211 Temperature: 1.050000 Total energy: -388.688895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.688895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.785153 (E_RNA) where: Base-Base interactions energy: -260.813 where: short stacking energy: -119.218 Base-Backbone interact. energy: -0.743 local terms energy: -127.229922 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -369.818183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.818183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.971067 (E_RNA) where: Base-Base interactions energy: -253.405 where: short stacking energy: -111.773 Base-Backbone interact. energy: -0.012 local terms energy: -116.553906 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -324.880574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.880574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.067253 (E_RNA) where: Base-Base interactions energy: -215.312 where: short stacking energy: -96.613 Base-Backbone interact. energy: -0.436 local terms energy: -109.318881 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -28.913 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: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -290.496018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.496018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.756840 (E_RNA) where: Base-Base interactions energy: -188.081 where: short stacking energy: -95.029 Base-Backbone interact. energy: -0.058 local terms energy: -102.617444 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -29.327 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: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -330.273173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.273173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.672455 (E_RNA) where: Base-Base interactions energy: -218.683 where: short stacking energy: -103.870 Base-Backbone interact. energy: -1.101 local terms energy: -110.888499 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -262.002660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.002660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.086510 (E_RNA) where: Base-Base interactions energy: -163.213 where: short stacking energy: -78.446 Base-Backbone interact. energy: -0.143 local terms energy: -98.730238 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -11.640 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: 211 Temperature: 1.350000 Total energy: -242.698164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.698164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.966932 (E_RNA) where: Base-Base interactions energy: -156.895 where: short stacking energy: -71.300 Base-Backbone interact. energy: -1.053 local terms energy: -85.019237 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -13.306 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: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -404.149042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.149042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.219842 (E_RNA) where: Base-Base interactions energy: -274.508 where: short stacking energy: -132.809 Base-Backbone interact. energy: 0.926 local terms energy: -130.637739 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -379.189695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.189695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.189695 (E_RNA) where: Base-Base interactions energy: -259.362 where: short stacking energy: -120.802 Base-Backbone interact. energy: -0.014 local terms energy: -119.812963 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -35.930 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: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -398.739237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.739237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.771190 (E_RNA) where: Base-Base interactions energy: -268.883 where: short stacking energy: -130.679 Base-Backbone interact. energy: 0.043 local terms energy: -129.930633 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -37.150 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: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -392.517900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.517900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.574441 (E_RNA) where: Base-Base interactions energy: -266.887 where: short stacking energy: -119.730 Base-Backbone interact. energy: -0.056 local terms energy: -125.631598 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -35.854 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -356.351124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.351124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.612737 (E_RNA) where: Base-Base interactions energy: -244.268 where: short stacking energy: -113.246 Base-Backbone interact. energy: -0.349 local terms energy: -111.996110 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -31.941 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -347.459454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.459454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.528409 (E_RNA) where: Base-Base interactions energy: -228.110 where: short stacking energy: -109.719 Base-Backbone interact. energy: -0.018 local terms energy: -119.400294 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -31.273 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: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -327.903714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.903714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.963666 (E_RNA) where: Base-Base interactions energy: -231.937 where: short stacking energy: -107.304 Base-Backbone interact. energy: -0.223 local terms energy: -95.803480 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -279.068747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.068747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.415849 (E_RNA) where: Base-Base interactions energy: -177.015 where: short stacking energy: -86.376 Base-Backbone interact. energy: -0.570 local terms energy: -101.830833 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -265.257867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.257867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.765828 (E_RNA) where: Base-Base interactions energy: -166.598 where: short stacking energy: -80.236 Base-Backbone interact. energy: -0.566 local terms energy: -98.602128 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -20.139 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: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -254.398184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.398184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.988951 (E_RNA) where: Base-Base interactions energy: -169.324 where: short stacking energy: -85.212 Base-Backbone interact. energy: -1.443 local terms energy: -84.222202 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -11.966 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -407.688270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.688270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.739825 (E_RNA) where: Base-Base interactions energy: -271.901 where: short stacking energy: -128.489 Base-Backbone interact. energy: 0.908 local terms energy: -136.747336 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -36.316 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: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -387.973022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.973022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.252149 (E_RNA) where: Base-Base interactions energy: -256.959 where: short stacking energy: -123.377 Base-Backbone interact. energy: -0.184 local terms energy: -131.109441 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -37.270 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: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -375.972458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.972458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.327005 (E_RNA) where: Base-Base interactions energy: -244.702 where: short stacking energy: -111.430 Base-Backbone interact. energy: -0.773 local terms energy: -130.851397 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -32.021 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: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -353.688050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.688050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.063015 (E_RNA) where: Base-Base interactions energy: -252.892 where: short stacking energy: -113.173 Base-Backbone interact. energy: -0.151 local terms energy: -101.020928 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -371.456266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.456266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.607014 (E_RNA) where: Base-Base interactions energy: -258.030 where: short stacking energy: -117.403 Base-Backbone interact. energy: -0.417 local terms energy: -113.159447 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -378.697292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.697292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.725777 (E_RNA) where: Base-Base interactions energy: -259.231 where: short stacking energy: -122.928 Base-Backbone interact. energy: -0.888 local terms energy: -118.606834 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -39.592 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: 213 Temperature: 1.200000 Total energy: -310.865588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.865588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.018989 (E_RNA) where: Base-Base interactions energy: -211.562 where: short stacking energy: -103.409 Base-Backbone interact. energy: -1.019 local terms energy: -98.437378 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -25.386 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: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -277.455070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.455070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.972171 (E_RNA) where: Base-Base interactions energy: -183.303 where: short stacking energy: -88.910 Base-Backbone interact. energy: -0.035 local terms energy: -94.633760 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -27.300 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: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -275.317615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.317615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.409511 (E_RNA) where: Base-Base interactions energy: -179.945 where: short stacking energy: -93.859 Base-Backbone interact. energy: -0.225 local terms energy: -95.240338 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -19.219 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -264.870565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.870565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.993645 (E_RNA) where: Base-Base interactions energy: -172.214 where: short stacking energy: -71.640 Base-Backbone interact. energy: -1.423 local terms energy: -91.356623 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -16.103 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -412.022936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.022936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.233738 (E_RNA) where: Base-Base interactions energy: -279.458 where: short stacking energy: -141.119 Base-Backbone interact. energy: 0.145 local terms energy: -132.921358 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -378.098471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.098471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.170335 (E_RNA) where: Base-Base interactions energy: -252.056 where: short stacking energy: -115.638 Base-Backbone interact. energy: -0.157 local terms energy: -125.957702 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -393.477344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.477344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.625196 (E_RNA) where: Base-Base interactions energy: -258.325 where: short stacking energy: -130.944 Base-Backbone interact. energy: -0.177 local terms energy: -135.123292 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -39.060 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: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -389.158177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.158177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.231743 (E_RNA) where: Base-Base interactions energy: -262.730 where: short stacking energy: -130.268 Base-Backbone interact. energy: -0.972 local terms energy: -125.529342 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -34.929 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: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -342.624833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.624833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.628615 (E_RNA) where: Base-Base interactions energy: -246.500 where: short stacking energy: -108.154 Base-Backbone interact. energy: -0.396 local terms energy: -95.732667 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -29.445 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: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -360.356023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.356023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.545713 (E_RNA) where: Base-Base interactions energy: -245.391 where: short stacking energy: -124.090 Base-Backbone interact. energy: -0.135 local terms energy: -115.019807 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -328.111959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.111959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.284191 (E_RNA) where: Base-Base interactions energy: -212.447 where: short stacking energy: -95.916 Base-Backbone interact. energy: 1.272 local terms energy: -117.109714 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -272.081977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.081977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.103322 (E_RNA) where: Base-Base interactions energy: -185.266 where: short stacking energy: -97.128 Base-Backbone interact. energy: -0.426 local terms energy: -86.411231 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -17.502 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: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -284.512529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.512529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.523039 (E_RNA) where: Base-Base interactions energy: -181.372 where: short stacking energy: -86.196 Base-Backbone interact. energy: -0.237 local terms energy: -102.913879 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -23.829 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: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -276.147629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.147629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.225529 (E_RNA) where: Base-Base interactions energy: -169.179 where: short stacking energy: -80.947 Base-Backbone interact. energy: -0.326 local terms energy: -106.720683 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -24.059 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: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -402.125805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.125805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.220422 (E_RNA) where: Base-Base interactions energy: -264.292 where: short stacking energy: -132.888 Base-Backbone interact. energy: -0.009 local terms energy: -137.919108 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -397.459336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.459336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.490399 (E_RNA) where: Base-Base interactions energy: -269.240 where: short stacking energy: -130.129 Base-Backbone interact. energy: -0.407 local terms energy: -127.843901 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -38.252 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: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -393.353090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.353090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.482576 (E_RNA) where: Base-Base interactions energy: -259.840 where: short stacking energy: -130.638 Base-Backbone interact. energy: -0.050 local terms energy: -133.592712 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -392.611575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.611575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.070247 (E_RNA) where: Base-Base interactions energy: -264.168 where: short stacking energy: -126.493 Base-Backbone interact. energy: -0.000 local terms energy: -128.902199 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -34.415 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: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -344.396932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.396932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.449905 (E_RNA) where: Base-Base interactions energy: -222.191 where: short stacking energy: -110.789 Base-Backbone interact. energy: -0.006 local terms energy: -122.252911 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -30.926 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: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -345.888543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.888543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.994470 (E_RNA) where: Base-Base interactions energy: -227.077 where: short stacking energy: -115.249 Base-Backbone interact. energy: -0.686 local terms energy: -118.231243 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -32.995 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -306.182289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.182289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.287454 (E_RNA) where: Base-Base interactions energy: -205.612 where: short stacking energy: -93.338 Base-Backbone interact. energy: -1.989 local terms energy: -98.686780 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -20.859 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: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -276.534508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.534508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.834146 (E_RNA) where: Base-Base interactions energy: -169.934 where: short stacking energy: -85.451 Base-Backbone interact. energy: -0.486 local terms energy: -106.414425 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -281.047595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.047595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.676396 (E_RNA) where: Base-Base interactions energy: -192.024 where: short stacking energy: -83.152 Base-Backbone interact. energy: -0.259 local terms energy: -89.393308 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -15.896 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -258.446994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.446994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.925708 (E_RNA) where: Base-Base interactions energy: -171.350 where: short stacking energy: -80.035 Base-Backbone interact. energy: -0.100 local terms energy: -87.475196 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -23.981 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: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -403.735936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.735936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.784748 (E_RNA) where: Base-Base interactions energy: -273.849 where: short stacking energy: -123.844 Base-Backbone interact. energy: -0.499 local terms energy: -129.437490 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -36.113 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: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -394.660968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.660968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.731021 (E_RNA) where: Base-Base interactions energy: -270.890 where: short stacking energy: -129.845 Base-Backbone interact. energy: 0.783 local terms energy: -124.623173 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -36.637 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: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -380.526673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.526673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.845109 (E_RNA) where: Base-Base interactions energy: -254.645 where: short stacking energy: -125.645 Base-Backbone interact. energy: -0.049 local terms energy: -126.151494 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -39.239 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: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -381.924839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.924839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.925065 (E_RNA) where: Base-Base interactions energy: -254.946 where: short stacking energy: -118.415 Base-Backbone interact. energy: -0.045 local terms energy: -126.934016 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.000 (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: 216 Temperature: 1.100000 Total energy: -345.645615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.645615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.736743 (E_RNA) where: Base-Base interactions energy: -224.446 where: short stacking energy: -105.210 Base-Backbone interact. energy: -0.970 local terms energy: -120.320944 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -29.193 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: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -326.001487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.001487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.157178 (E_RNA) where: Base-Base interactions energy: -212.630 where: short stacking energy: -98.042 Base-Backbone interact. energy: -0.545 local terms energy: -112.982885 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -25.141 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -289.626533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.626533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.626986 (E_RNA) where: Base-Base interactions energy: -202.909 where: short stacking energy: -86.622 Base-Backbone interact. energy: -0.018 local terms energy: -86.700023 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.000 (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: 216 Temperature: 1.250000 Total energy: -280.025287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.025287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.152670 (E_RNA) where: Base-Base interactions energy: -183.919 where: short stacking energy: -84.010 Base-Backbone interact. energy: -0.615 local terms energy: -95.618420 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -20.593 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: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -296.023225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.023225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.071486 (E_RNA) where: Base-Base interactions energy: -189.278 where: short stacking energy: -95.821 Base-Backbone interact. energy: 1.803 local terms energy: -108.596681 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -23.676 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: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -268.136541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.136541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.554131 (E_RNA) where: Base-Base interactions energy: -185.330 where: short stacking energy: -82.226 Base-Backbone interact. energy: -1.742 local terms energy: -81.481968 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -19.864 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: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -403.387734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.387734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.417716 (E_RNA) where: Base-Base interactions energy: -282.727 where: short stacking energy: -134.031 Base-Backbone interact. energy: 1.908 local terms energy: -122.598623 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -38.856 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: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -400.144533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.144533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.199243 (E_RNA) where: Base-Base interactions energy: -267.618 where: short stacking energy: -133.599 Base-Backbone interact. energy: -0.119 local terms energy: -132.462166 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -37.875 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: 217 Temperature: 1.000000 Total energy: -392.660879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.660879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.696392 (E_RNA) where: Base-Base interactions energy: -265.157 where: short stacking energy: -135.026 Base-Backbone interact. energy: -1.052 local terms energy: -126.486911 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -386.107449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.107449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.185811 (E_RNA) where: Base-Base interactions energy: -263.276 where: short stacking energy: -124.460 Base-Backbone interact. energy: -0.004 local terms energy: -122.906705 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -380.138627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.138627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.147551 (E_RNA) where: Base-Base interactions energy: -255.741 where: short stacking energy: -121.808 Base-Backbone interact. energy: -0.146 local terms energy: -124.260786 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -32.324 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: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -322.326472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.326472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.461269 (E_RNA) where: Base-Base interactions energy: -227.768 where: short stacking energy: -105.925 Base-Backbone interact. energy: -0.040 local terms energy: -94.653106 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -307.501495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.501495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.532499 (E_RNA) where: Base-Base interactions energy: -208.580 where: short stacking energy: -85.138 Base-Backbone interact. energy: -1.434 local terms energy: -97.518585 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -25.712 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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -304.794021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.794021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.833704 (E_RNA) where: Base-Base interactions energy: -198.599 where: short stacking energy: -96.745 Base-Backbone interact. energy: -0.116 local terms energy: -106.118611 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -26.286 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: 217 Temperature: 1.300000 Total energy: -275.867363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.867363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.893383 (E_RNA) where: Base-Base interactions energy: -177.894 where: short stacking energy: -78.166 Base-Backbone interact. energy: -0.005 local terms energy: -97.993657 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -20.798 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: 217 Temperature: 1.350000 Total energy: -253.414638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.414638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.661426 (E_RNA) where: Base-Base interactions energy: -160.813 where: short stacking energy: -79.123 Base-Backbone interact. energy: -0.260 local terms energy: -92.588860 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -15.240 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: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -405.038276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.038276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.054390 (E_RNA) where: Base-Base interactions energy: -275.634 where: short stacking energy: -131.845 Base-Backbone interact. energy: -0.009 local terms energy: -129.411412 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -36.095 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: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -396.126000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.126000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.256244 (E_RNA) where: Base-Base interactions energy: -268.853 where: short stacking energy: -124.717 Base-Backbone interact. energy: 1.001 local terms energy: -128.404187 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -391.797046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.797046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.813305 (E_RNA) where: Base-Base interactions energy: -269.433 where: short stacking energy: -114.802 Base-Backbone interact. energy: -0.833 local terms energy: -121.547758 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -35.472 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: 218 Temperature: 1.050000 Total energy: -349.059532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.059532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.131257 (E_RNA) where: Base-Base interactions energy: -237.473 where: short stacking energy: -109.902 Base-Backbone interact. energy: -1.637 local terms energy: -110.021227 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -29.042 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: 218 Temperature: 1.100000 Total energy: -352.570422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.570422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.702558 (E_RNA) where: Base-Base interactions energy: -245.463 where: short stacking energy: -111.719 Base-Backbone interact. energy: 0.257 local terms energy: -107.496576 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -30.170 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: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -327.944936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.944936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.082665 (E_RNA) where: Base-Base interactions energy: -216.219 where: short stacking energy: -96.449 Base-Backbone interact. energy: -0.058 local terms energy: -111.805538 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -315.047500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.047500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.437034 (E_RNA) where: Base-Base interactions energy: -218.899 where: short stacking energy: -100.316 Base-Backbone interact. energy: -0.094 local terms energy: -96.444884 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -270.184347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.184347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.327353 (E_RNA) where: Base-Base interactions energy: -160.625 where: short stacking energy: -80.262 Base-Backbone interact. energy: 0.376 local terms energy: -110.078531 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -266.298184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.298184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.361322 (E_RNA) where: Base-Base interactions energy: -170.005 where: short stacking energy: -84.123 Base-Backbone interact. energy: 0.330 local terms energy: -96.686270 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -281.989001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.989001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.054862 (E_RNA) where: Base-Base interactions energy: -189.569 where: short stacking energy: -97.079 Base-Backbone interact. energy: 0.186 local terms energy: -92.671321 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -398.501405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.501405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.549795 (E_RNA) where: Base-Base interactions energy: -273.718 where: short stacking energy: -123.999 Base-Backbone interact. energy: 0.362 local terms energy: -125.193732 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -32.785 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: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -405.402911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.402911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.468154 (E_RNA) where: Base-Base interactions energy: -274.364 where: short stacking energy: -127.062 Base-Backbone interact. energy: -1.217 local terms energy: -129.886858 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -39.710 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: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -391.153511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.153511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.181140 (E_RNA) where: Base-Base interactions energy: -266.447 where: short stacking energy: -130.702 Base-Backbone interact. energy: -0.001 local terms energy: -124.733117 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -34.798 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: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -364.597938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.597938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.629935 (E_RNA) where: Base-Base interactions energy: -243.095 where: short stacking energy: -117.725 Base-Backbone interact. energy: -0.201 local terms energy: -121.334283 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -31.759 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: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -351.978631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.978631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.347808 (E_RNA) where: Base-Base interactions energy: -240.786 where: short stacking energy: -109.679 Base-Backbone interact. energy: -0.168 local terms energy: -111.394163 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -339.928404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.928404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.147211 (E_RNA) where: Base-Base interactions energy: -220.697 where: short stacking energy: -98.566 Base-Backbone interact. energy: -0.110 local terms energy: -119.340467 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -27.269 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: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -317.797011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.797011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.973354 (E_RNA) where: Base-Base interactions energy: -206.944 where: short stacking energy: -101.573 Base-Backbone interact. energy: -0.354 local terms energy: -110.675298 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -25.643 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: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -268.819429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.819429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.841778 (E_RNA) where: Base-Base interactions energy: -173.098 where: short stacking energy: -80.417 Base-Backbone interact. energy: -0.220 local terms energy: -95.524459 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -291.476662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.476662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.493751 (E_RNA) where: Base-Base interactions energy: -198.069 where: short stacking energy: -107.332 Base-Backbone interact. energy: -0.061 local terms energy: -93.363477 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -26.020 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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -254.979983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.979983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.258358 (E_RNA) where: Base-Base interactions energy: -168.557 where: short stacking energy: -73.042 Base-Backbone interact. energy: -1.556 local terms energy: -85.145759 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -404.114774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.114774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.135720 (E_RNA) where: Base-Base interactions energy: -271.161 where: short stacking energy: -129.686 Base-Backbone interact. energy: -1.895 local terms energy: -131.080064 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -40.149 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: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -399.804646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.804646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.925348 (E_RNA) where: Base-Base interactions energy: -272.123 where: short stacking energy: -120.417 Base-Backbone interact. energy: -0.610 local terms energy: -127.192044 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -385.409368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.409368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.409368 (E_RNA) where: Base-Base interactions energy: -270.946 where: short stacking energy: -118.514 Base-Backbone interact. energy: -0.835 local terms energy: -113.628224 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.000 (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: 220 Temperature: 1.050000 Total energy: -372.626605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.626605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.667822 (E_RNA) where: Base-Base interactions energy: -249.208 where: short stacking energy: -106.535 Base-Backbone interact. energy: 0.912 local terms energy: -124.371281 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -30.469 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: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -353.736092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.736092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.785700 (E_RNA) where: Base-Base interactions energy: -221.580 where: short stacking energy: -108.635 Base-Backbone interact. energy: -1.396 local terms energy: -130.809098 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -362.174758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.174758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.340278 (E_RNA) where: Base-Base interactions energy: -238.885 where: short stacking energy: -113.305 Base-Backbone interact. energy: -0.106 local terms energy: -123.349868 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -34.970 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: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -333.316894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.316894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.340827 (E_RNA) where: Base-Base interactions energy: -218.221 where: short stacking energy: -107.374 Base-Backbone interact. energy: -0.348 local terms energy: -114.772420 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -31.591 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: 220 Temperature: 1.250000 Total energy: -300.345677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.345677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.498565 (E_RNA) where: Base-Base interactions energy: -205.790 where: short stacking energy: -93.219 Base-Backbone interact. energy: -0.032 local terms energy: -94.676601 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -22.116 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: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -267.209241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.209241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.389211 (E_RNA) where: Base-Base interactions energy: -168.758 where: short stacking energy: -79.861 Base-Backbone interact. energy: -0.595 local terms energy: -98.035665 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -24.137 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: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -282.846871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.846871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.745251 (E_RNA) where: Base-Base interactions energy: -181.609 where: short stacking energy: -101.257 Base-Backbone interact. energy: -0.010 local terms energy: -102.125714 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -405.500048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.500048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.526213 (E_RNA) where: Base-Base interactions energy: -283.914 where: short stacking energy: -137.673 Base-Backbone interact. energy: -0.001 local terms energy: -121.611068 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -400.223081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.223081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.325593 (E_RNA) where: Base-Base interactions energy: -274.043 where: short stacking energy: -124.859 Base-Backbone interact. energy: 0.492 local terms energy: -126.775379 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -37.804 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: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -390.447407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.447407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.487958 (E_RNA) where: Base-Base interactions energy: -264.347 where: short stacking energy: -128.842 Base-Backbone interact. energy: 0.496 local terms energy: -126.636233 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -36.001 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: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -380.456858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.456858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.488069 (E_RNA) where: Base-Base interactions energy: -249.069 where: short stacking energy: -119.540 Base-Backbone interact. energy: -0.047 local terms energy: -131.371965 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -314.695585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.695585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.870891 (E_RNA) where: Base-Base interactions energy: -197.921 where: short stacking energy: -97.980 Base-Backbone interact. energy: -1.579 local terms energy: -115.370308 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -365.978385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.978385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.082590 (E_RNA) where: Base-Base interactions energy: -264.040 where: short stacking energy: -124.133 Base-Backbone interact. energy: -0.358 local terms energy: -101.684865 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -31.643 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: 221 Temperature: 1.200000 Total energy: -319.125591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.125591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.323115 (E_RNA) where: Base-Base interactions energy: -206.366 where: short stacking energy: -98.833 Base-Backbone interact. energy: -1.166 local terms energy: -111.790739 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -279.575867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.575867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.673168 (E_RNA) where: Base-Base interactions energy: -162.827 where: short stacking energy: -94.125 Base-Backbone interact. energy: -0.581 local terms energy: -116.265011 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -25.073 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: 221 Temperature: 1.300000 Total energy: -306.196542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.196542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.353328 (E_RNA) where: Base-Base interactions energy: -204.839 where: short stacking energy: -97.045 Base-Backbone interact. energy: -0.016 local terms energy: -101.499059 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -26.471 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: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -275.437740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.437740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.490676 (E_RNA) where: Base-Base interactions energy: -180.748 where: short stacking energy: -88.491 Base-Backbone interact. energy: -0.133 local terms energy: -94.610160 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -22.309 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: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -411.365046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.365046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.629785 (E_RNA) where: Base-Base interactions energy: -274.518 where: short stacking energy: -132.868 Base-Backbone interact. energy: -2.123 local terms energy: -134.988754 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -393.185313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.185313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.220165 (E_RNA) where: Base-Base interactions energy: -269.012 where: short stacking energy: -124.985 Base-Backbone interact. energy: -0.259 local terms energy: -123.949159 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -36.913 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: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -390.783372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.783372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.861450 (E_RNA) where: Base-Base interactions energy: -266.376 where: short stacking energy: -130.930 Base-Backbone interact. energy: -0.011 local terms energy: -124.473526 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -366.719277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.719277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.847293 (E_RNA) where: Base-Base interactions energy: -250.918 where: short stacking energy: -118.646 Base-Backbone interact. energy: 2.456 local terms energy: -118.385214 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -32.324 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: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -354.622898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.622898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.664130 (E_RNA) where: Base-Base interactions energy: -236.979 where: short stacking energy: -111.817 Base-Backbone interact. energy: -0.158 local terms energy: -117.527163 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -32.803 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: 222 Temperature: 1.150000 Total energy: -326.225021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.225021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.440987 (E_RNA) where: Base-Base interactions energy: -218.448 where: short stacking energy: -112.827 Base-Backbone interact. energy: -0.026 local terms energy: -107.967050 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -295.978140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.978140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.113567 (E_RNA) where: Base-Base interactions energy: -190.704 where: short stacking energy: -99.438 Base-Backbone interact. energy: -0.350 local terms energy: -105.059801 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -323.009563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.009563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.126152 (E_RNA) where: Base-Base interactions energy: -220.346 where: short stacking energy: -101.280 Base-Backbone interact. energy: -1.177 local terms energy: -101.603416 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -24.226 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: 222 Temperature: 1.300000 Total energy: -297.827768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.827768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.878327 (E_RNA) where: Base-Base interactions energy: -206.637 where: short stacking energy: -89.287 Base-Backbone interact. energy: -0.438 local terms energy: -90.802573 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -23.086 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: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -280.432412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.432412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.934831 (E_RNA) where: Base-Base interactions energy: -181.647 where: short stacking energy: -86.035 Base-Backbone interact. energy: 0.113 local terms energy: -99.400627 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -403.506699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.506699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.582236 (E_RNA) where: Base-Base interactions energy: -270.543 where: short stacking energy: -120.947 Base-Backbone interact. energy: -0.002 local terms energy: -133.037669 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -40.814 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: 223 Temperature: 0.950000 Total energy: -396.171578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.171578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.314010 (E_RNA) where: Base-Base interactions energy: -260.514 where: short stacking energy: -129.166 Base-Backbone interact. energy: 0.044 local terms energy: -135.843118 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -389.901931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.901931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.068240 (E_RNA) where: Base-Base interactions energy: -258.495 where: short stacking energy: -128.566 Base-Backbone interact. energy: -0.134 local terms energy: -131.439118 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -36.512 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: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -384.380399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.380399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.639908 (E_RNA) where: Base-Base interactions energy: -258.168 where: short stacking energy: -129.836 Base-Backbone interact. energy: -0.048 local terms energy: -126.424424 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -354.614619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.614619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.721424 (E_RNA) where: Base-Base interactions energy: -239.628 where: short stacking energy: -122.781 Base-Backbone interact. energy: -0.030 local terms energy: -115.063834 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -32.666 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: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -354.955878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.955878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.083874 (E_RNA) where: Base-Base interactions energy: -237.688 where: short stacking energy: -116.246 Base-Backbone interact. energy: -0.016 local terms energy: -117.379602 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -32.803 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: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -296.649217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.649217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.982504 (E_RNA) where: Base-Base interactions energy: -203.623 where: short stacking energy: -96.635 Base-Backbone interact. energy: -0.345 local terms energy: -93.014389 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -20.767 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: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -320.319049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.319049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.457792 (E_RNA) where: Base-Base interactions energy: -218.581 where: short stacking energy: -102.119 Base-Backbone interact. energy: -0.072 local terms energy: -101.805332 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -23.627 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: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -277.957451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.957451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.323147 (E_RNA) where: Base-Base interactions energy: -173.387 where: short stacking energy: -82.349 Base-Backbone interact. energy: -0.145 local terms energy: -104.791667 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -285.858071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.858071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.898899 (E_RNA) where: Base-Base interactions energy: -176.027 where: short stacking energy: -84.864 Base-Backbone interact. energy: -0.019 local terms energy: -109.852510 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -22.216 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: 224 Temperature: 0.900000 Total energy: -403.566792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.566792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.566792 (E_RNA) where: Base-Base interactions energy: -274.178 where: short stacking energy: -134.545 Base-Backbone interact. energy: -0.133 local terms energy: -129.255077 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -38.752 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: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -400.599895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.599895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.681238 (E_RNA) where: Base-Base interactions energy: -265.050 where: short stacking energy: -125.495 Base-Backbone interact. energy: -0.431 local terms energy: -135.200920 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -40.091 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: 224 Temperature: 1.000000 Total energy: -405.006113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.006113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.127551 (E_RNA) where: Base-Base interactions energy: -268.068 where: short stacking energy: -133.251 Base-Backbone interact. energy: -0.277 local terms energy: -136.782969 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -386.922353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.922353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.259627 (E_RNA) where: Base-Base interactions energy: -261.303 where: short stacking energy: -130.565 Base-Backbone interact. energy: -0.821 local terms energy: -125.135735 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -354.850712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.850712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.878317 (E_RNA) where: Base-Base interactions energy: -234.183 where: short stacking energy: -115.230 Base-Backbone interact. energy: 1.079 local terms energy: -121.773595 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -30.088 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: 224 Temperature: 1.150000 Total energy: -330.065975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.065975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.078735 (E_RNA) where: Base-Base interactions energy: -221.270 where: short stacking energy: -116.401 Base-Backbone interact. energy: -0.120 local terms energy: -108.688584 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -27.764 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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -326.175063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.175063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.222326 (E_RNA) where: Base-Base interactions energy: -210.921 where: short stacking energy: -99.770 Base-Backbone interact. energy: -0.047 local terms energy: -115.253903 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -25.822 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: 224 Temperature: 1.250000 Total energy: -299.290289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.290289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.379353 (E_RNA) where: Base-Base interactions energy: -193.457 where: short stacking energy: -91.275 Base-Backbone interact. energy: -0.926 local terms energy: -104.996886 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -23.905 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: 224 Temperature: 1.300000 Total energy: -275.293583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.293583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.307475 (E_RNA) where: Base-Base interactions energy: -176.813 where: short stacking energy: -81.146 Base-Backbone interact. energy: -0.114 local terms energy: -98.380837 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -18.545 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: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -278.262348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.262348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.392808 (E_RNA) where: Base-Base interactions energy: -181.320 where: short stacking energy: -99.890 Base-Backbone interact. energy: -0.192 local terms energy: -96.880586 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -404.432889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.432889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.569268 (E_RNA) where: Base-Base interactions energy: -269.385 where: short stacking energy: -121.768 Base-Backbone interact. energy: -0.691 local terms energy: -134.493148 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -37.942 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: 225 Temperature: 0.950000 Total energy: -405.316283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.316283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.346168 (E_RNA) where: Base-Base interactions energy: -273.076 where: short stacking energy: -131.456 Base-Backbone interact. energy: -0.004 local terms energy: -132.266165 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -37.243 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: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -381.097757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.097757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.142560 (E_RNA) where: Base-Base interactions energy: -269.267 where: short stacking energy: -127.237 Base-Backbone interact. energy: -0.044 local terms energy: -111.831905 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -32.666 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: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -390.868416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.868416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.154094 (E_RNA) where: Base-Base interactions energy: -260.464 where: short stacking energy: -121.854 Base-Backbone interact. energy: -0.381 local terms energy: -130.309091 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -374.239471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.239471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.370544 (E_RNA) where: Base-Base interactions energy: -255.534 where: short stacking energy: -125.859 Base-Backbone interact. energy: -0.922 local terms energy: -117.913769 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -309.428126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.428126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.516521 (E_RNA) where: Base-Base interactions energy: -213.258 where: short stacking energy: -100.791 Base-Backbone interact. energy: 4.514 local terms energy: -100.772413 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -26.569 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: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -321.441048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.441048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.692824 (E_RNA) where: Base-Base interactions energy: -216.089 where: short stacking energy: -90.388 Base-Backbone interact. energy: -1.128 local terms energy: -104.476057 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -27.076 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: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -310.382752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.382752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.466213 (E_RNA) where: Base-Base interactions energy: -205.631 where: short stacking energy: -100.214 Base-Backbone interact. energy: 0.785 local terms energy: -105.620035 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -24.520 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: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -303.393407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.393407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.432155 (E_RNA) where: Base-Base interactions energy: -209.078 where: short stacking energy: -91.222 Base-Backbone interact. energy: -0.908 local terms energy: -93.446036 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -23.763 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: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -255.956123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.956123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.063093 (E_RNA) where: Base-Base interactions energy: -166.011 where: short stacking energy: -70.629 Base-Backbone interact. energy: -0.926 local terms energy: -89.126226 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -9.117 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: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -403.861822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.861822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.875762 (E_RNA) where: Base-Base interactions energy: -273.016 where: short stacking energy: -137.388 Base-Backbone interact. energy: 0.147 local terms energy: -131.006649 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -41.719 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: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -405.043908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.043908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.101566 (E_RNA) where: Base-Base interactions energy: -278.552 where: short stacking energy: -129.038 Base-Backbone interact. energy: -0.036 local terms energy: -126.514239 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -35.945 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: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -379.832389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.832389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.929290 (E_RNA) where: Base-Base interactions energy: -253.725 where: short stacking energy: -117.403 Base-Backbone interact. energy: -0.596 local terms energy: -125.607773 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -34.883 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: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -383.519822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.519822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.529223 (E_RNA) where: Base-Base interactions energy: -254.438 where: short stacking energy: -120.263 Base-Backbone interact. energy: -0.001 local terms energy: -129.089596 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -36.235 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: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -365.747633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.747633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.956823 (E_RNA) where: Base-Base interactions energy: -243.536 where: short stacking energy: -122.726 Base-Backbone interact. energy: -0.010 local terms energy: -122.411088 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -320.232050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.232050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.426312 (E_RNA) where: Base-Base interactions energy: -205.575 where: short stacking energy: -101.336 Base-Backbone interact. energy: -0.950 local terms energy: -113.901134 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -28.099 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: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -323.930520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.930520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.015587 (E_RNA) where: Base-Base interactions energy: -214.501 where: short stacking energy: -113.090 Base-Backbone interact. energy: 0.118 local terms energy: -109.632196 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -28.708 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: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -272.296128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.296128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.452692 (E_RNA) where: Base-Base interactions energy: -176.750 where: short stacking energy: -89.040 Base-Backbone interact. energy: -0.061 local terms energy: -95.642123 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -23.001 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: 226 Temperature: 1.300000 Total energy: -291.883421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.883421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.967676 (E_RNA) where: Base-Base interactions energy: -194.635 where: short stacking energy: -86.628 Base-Backbone interact. energy: -0.593 local terms energy: -96.739234 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -23.930 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: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -241.808832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.808832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.066029 (E_RNA) where: Base-Base interactions energy: -163.516 where: short stacking energy: -83.518 Base-Backbone interact. energy: -0.527 local terms energy: -78.023655 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -11.624 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: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -400.285639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.285639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.430599 (E_RNA) where: Base-Base interactions energy: -265.357 where: short stacking energy: -131.268 Base-Backbone interact. energy: -0.650 local terms energy: -134.424186 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -39.286 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: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -402.439155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.439155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.465807 (E_RNA) where: Base-Base interactions energy: -261.267 where: short stacking energy: -124.915 Base-Backbone interact. energy: -1.278 local terms energy: -139.921241 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -39.623 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: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -381.894546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.894546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.990140 (E_RNA) where: Base-Base interactions energy: -256.656 where: short stacking energy: -127.031 Base-Backbone interact. energy: -0.616 local terms energy: -124.718478 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -38.457 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: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -376.129034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.129034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.226656 (E_RNA) where: Base-Base interactions energy: -250.858 where: short stacking energy: -114.676 Base-Backbone interact. energy: -0.128 local terms energy: -125.240432 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -30.253 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: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -377.535842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.535842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.603375 (E_RNA) where: Base-Base interactions energy: -258.269 where: short stacking energy: -129.491 Base-Backbone interact. energy: -1.466 local terms energy: -117.867965 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -37.022 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: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -353.884571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.884571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.968757 (E_RNA) where: Base-Base interactions energy: -237.815 where: short stacking energy: -122.924 Base-Backbone interact. energy: -0.871 local terms energy: -115.282596 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -320.773055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.773055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.834304 (E_RNA) where: Base-Base interactions energy: -227.935 where: short stacking energy: -99.364 Base-Backbone interact. energy: -0.474 local terms energy: -92.425278 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -21.499 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: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -295.387627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.387627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.533540 (E_RNA) where: Base-Base interactions energy: -195.286 where: short stacking energy: -90.880 Base-Backbone interact. energy: -0.131 local terms energy: -100.117325 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -19.969 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: 227 Temperature: 1.300000 Total energy: -288.059869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.059869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.174682 (E_RNA) where: Base-Base interactions energy: -195.673 where: short stacking energy: -91.460 Base-Backbone interact. energy: 2.154 local terms energy: -94.655461 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -238.571329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.571329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.668985 (E_RNA) where: Base-Base interactions energy: -149.529 where: short stacking energy: -67.882 Base-Backbone interact. energy: 1.817 local terms energy: -90.957090 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -14.491 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: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -410.569469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.569469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.740837 (E_RNA) where: Base-Base interactions energy: -281.137 where: short stacking energy: -132.000 Base-Backbone interact. energy: 0.874 local terms energy: -130.477679 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -407.260953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.260953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.278750 (E_RNA) where: Base-Base interactions energy: -273.361 where: short stacking energy: -133.430 Base-Backbone interact. energy: -0.153 local terms energy: -133.764778 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -397.179859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.179859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.227281 (E_RNA) where: Base-Base interactions energy: -264.820 where: short stacking energy: -138.452 Base-Backbone interact. energy: -0.215 local terms energy: -132.191850 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -36.326 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: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -370.557174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.557174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.855824 (E_RNA) where: Base-Base interactions energy: -242.897 where: short stacking energy: -112.671 Base-Backbone interact. energy: -0.006 local terms energy: -127.953299 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -364.982542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.982542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.021783 (E_RNA) where: Base-Base interactions energy: -244.181 where: short stacking energy: -114.248 Base-Backbone interact. energy: -0.290 local terms energy: -120.550281 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -37.125 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: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -341.496381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.496381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.609017 (E_RNA) where: Base-Base interactions energy: -235.318 where: short stacking energy: -118.982 Base-Backbone interact. energy: -0.052 local terms energy: -106.238256 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -292.630434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.630434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.706179 (E_RNA) where: Base-Base interactions energy: -191.824 where: short stacking energy: -86.096 Base-Backbone interact. energy: -0.252 local terms energy: -100.630832 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -23.595 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: 228 Temperature: 1.250000 Total energy: -316.395379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.395379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.587384 (E_RNA) where: Base-Base interactions energy: -214.351 where: short stacking energy: -108.803 Base-Backbone interact. energy: -1.137 local terms energy: -101.099703 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -10.987 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -297.351087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.351087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.432609 (E_RNA) where: Base-Base interactions energy: -197.747 where: short stacking energy: -100.160 Base-Backbone interact. energy: -1.015 local terms energy: -98.671208 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -26.772 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: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -262.623668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.623668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.741383 (E_RNA) where: Base-Base interactions energy: -169.107 where: short stacking energy: -68.953 Base-Backbone interact. energy: -0.273 local terms energy: -93.360827 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -15.927 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: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -401.263767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.263767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.263767 (E_RNA) where: Base-Base interactions energy: -275.809 where: short stacking energy: -127.211 Base-Backbone interact. energy: -0.603 local terms energy: -124.851523 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: -0.000 (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: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -404.167578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.167578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.183092 (E_RNA) where: Base-Base interactions energy: -265.320 where: short stacking energy: -124.172 Base-Backbone interact. energy: -0.034 local terms energy: -138.829132 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -42.289 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: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -394.522502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.522502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.549284 (E_RNA) where: Base-Base interactions energy: -264.417 where: short stacking energy: -128.241 Base-Backbone interact. energy: -0.055 local terms energy: -130.078104 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -38.440 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: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -397.340380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.340380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.407604 (E_RNA) where: Base-Base interactions energy: -270.005 where: short stacking energy: -136.077 Base-Backbone interact. energy: -0.052 local terms energy: -127.351132 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -38.512 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: 229 Temperature: 1.100000 Total energy: -362.159364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.159364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.159774 (E_RNA) where: Base-Base interactions energy: -238.551 where: short stacking energy: -119.766 Base-Backbone interact. energy: -0.168 local terms energy: -123.441252 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.000 (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: 229 Temperature: 1.150000 Total energy: -297.918172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.918172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.014387 (E_RNA) where: Base-Base interactions energy: -201.746 where: short stacking energy: -102.456 Base-Backbone interact. energy: -1.124 local terms energy: -95.144196 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -22.037 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: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -357.467387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.467387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.631752 (E_RNA) where: Base-Base interactions energy: -243.689 where: short stacking energy: -107.983 Base-Backbone interact. energy: -1.216 local terms energy: -112.726919 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -30.508 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: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -333.115928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.115928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.203320 (E_RNA) where: Base-Base interactions energy: -221.681 where: short stacking energy: -101.138 Base-Backbone interact. energy: -0.287 local terms energy: -111.234711 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -26.008 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: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -270.752838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.752838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.887548 (E_RNA) where: Base-Base interactions energy: -168.689 where: short stacking energy: -80.059 Base-Backbone interact. energy: -0.419 local terms energy: -101.779913 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -14.125 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -265.921687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.921687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.233532 (E_RNA) where: Base-Base interactions energy: -167.890 where: short stacking energy: -83.333 Base-Backbone interact. energy: -0.752 local terms energy: -97.590973 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -408.700491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.700491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.700491 (E_RNA) where: Base-Base interactions energy: -272.984 where: short stacking energy: -133.484 Base-Backbone interact. energy: -1.713 local terms energy: -134.002935 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -39.539 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: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -407.366679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.366679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.476756 (E_RNA) where: Base-Base interactions energy: -277.021 where: short stacking energy: -136.704 Base-Backbone interact. energy: -1.166 local terms energy: -129.289274 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -37.073 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: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -392.976865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.976865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.084552 (E_RNA) where: Base-Base interactions energy: -260.011 where: short stacking energy: -122.036 Base-Backbone interact. energy: 1.647 local terms energy: -134.721020 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -40.044 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: 230 Temperature: 1.050000 Total energy: -373.175828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.175828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.375103 (E_RNA) where: Base-Base interactions energy: -251.742 where: short stacking energy: -131.797 Base-Backbone interact. energy: -0.065 local terms energy: -121.567469 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -35.621 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: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -351.210158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.210158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.256221 (E_RNA) where: Base-Base interactions energy: -230.861 where: short stacking energy: -113.726 Base-Backbone interact. energy: 0.105 local terms energy: -120.499842 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -30.815 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: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -310.895906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.895906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.063240 (E_RNA) where: Base-Base interactions energy: -195.554 where: short stacking energy: -93.855 Base-Backbone interact. energy: -1.444 local terms energy: -114.065689 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -25.667 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: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -345.241295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.241295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.259223 (E_RNA) where: Base-Base interactions energy: -231.956 where: short stacking energy: -103.105 Base-Backbone interact. energy: -0.314 local terms energy: -112.988754 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -29.734 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: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -317.382576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.382576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.492292 (E_RNA) where: Base-Base interactions energy: -210.109 where: short stacking energy: -101.619 Base-Backbone interact. energy: 1.904 local terms energy: -109.287191 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -27.678 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: 230 Temperature: 1.300000 Total energy: -281.099362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.099362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.379079 (E_RNA) where: Base-Base interactions energy: -175.711 where: short stacking energy: -76.287 Base-Backbone interact. energy: -1.205 local terms energy: -104.462724 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -267.962591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.962591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.160113 (E_RNA) where: Base-Base interactions energy: -172.479 where: short stacking energy: -84.827 Base-Backbone interact. energy: -0.644 local terms energy: -95.036924 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -15.850 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: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -408.232911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.232911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.265680 (E_RNA) where: Base-Base interactions energy: -276.478 where: short stacking energy: -125.890 Base-Backbone interact. energy: -0.291 local terms energy: -131.496451 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -39.412 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: 231 Temperature: 0.950000 Total energy: -410.340985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.340985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.455892 (E_RNA) where: Base-Base interactions energy: -280.334 where: short stacking energy: -129.698 Base-Backbone interact. energy: -0.830 local terms energy: -129.292786 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -404.049795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.049795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.146708 (E_RNA) where: Base-Base interactions energy: -277.846 where: short stacking energy: -130.439 Base-Backbone interact. energy: -0.443 local terms energy: -125.857862 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -37.894 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: 231 Temperature: 1.050000 Total energy: -388.477360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.477360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.523647 (E_RNA) where: Base-Base interactions energy: -263.194 where: short stacking energy: -124.623 Base-Backbone interact. energy: -0.107 local terms energy: -125.222691 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -36.283 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: 231 Temperature: 1.100000 Total energy: -367.546146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.546146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.571287 (E_RNA) where: Base-Base interactions energy: -255.452 where: short stacking energy: -114.854 Base-Backbone interact. energy: 1.658 local terms energy: -113.777051 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -36.592 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: 231 Temperature: 1.150000 Total energy: -331.188118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.188118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.229666 (E_RNA) where: Base-Base interactions energy: -222.968 where: short stacking energy: -105.300 Base-Backbone interact. energy: -0.313 local terms energy: -107.948302 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -25.486 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: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -331.206207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.206207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.279742 (E_RNA) where: Base-Base interactions energy: -221.496 where: short stacking energy: -105.598 Base-Backbone interact. energy: -0.311 local terms energy: -109.472684 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -25.991 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: 231 Temperature: 1.250000 Total energy: -292.089304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.089304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.459130 (E_RNA) where: Base-Base interactions energy: -198.193 where: short stacking energy: -90.048 Base-Backbone interact. energy: -0.562 local terms energy: -93.703605 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -270.103296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.103296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.303086 (E_RNA) where: Base-Base interactions energy: -179.603 where: short stacking energy: -86.561 Base-Backbone interact. energy: -0.402 local terms energy: -90.297890 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -288.812095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.812095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.056398 (E_RNA) where: Base-Base interactions energy: -199.300 where: short stacking energy: -97.562 Base-Backbone interact. energy: -0.292 local terms energy: -89.464122 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -4.352 tors. eta vs tors. theta energy: -20.847 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: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -410.535650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.535650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.545001 (E_RNA) where: Base-Base interactions energy: -273.376 where: short stacking energy: -130.841 Base-Backbone interact. energy: -1.330 local terms energy: -135.839650 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -39.462 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: 232 Temperature: 0.950000 Total energy: -388.170597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.170597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.195504 (E_RNA) where: Base-Base interactions energy: -262.404 where: short stacking energy: -124.559 Base-Backbone interact. energy: -0.654 local terms energy: -125.137913 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -36.930 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: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -387.169295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.169295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.228063 (E_RNA) where: Base-Base interactions energy: -257.079 where: short stacking energy: -116.953 Base-Backbone interact. energy: 0.396 local terms energy: -130.544996 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -37.098 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: 232 Temperature: 1.050000 Total energy: -364.914596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.914596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.936041 (E_RNA) where: Base-Base interactions energy: -254.853 where: short stacking energy: -119.796 Base-Backbone interact. energy: -0.290 local terms energy: -109.793093 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -34.991 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: 232 Temperature: 1.100000 Total energy: -351.455082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.455082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.581670 (E_RNA) where: Base-Base interactions energy: -240.030 where: short stacking energy: -116.250 Base-Backbone interact. energy: -0.001 local terms energy: -111.551001 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -340.101056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.101056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.132879 (E_RNA) where: Base-Base interactions energy: -230.105 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.067 local terms energy: -109.959999 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -32.072 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: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -294.292731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.292731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.569557 (E_RNA) where: Base-Base interactions energy: -190.719 where: short stacking energy: -90.137 Base-Backbone interact. energy: -0.113 local terms energy: -103.737397 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -278.660844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.660844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.712343 (E_RNA) where: Base-Base interactions energy: -183.393 where: short stacking energy: -96.285 Base-Backbone interact. energy: -0.158 local terms energy: -95.161571 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -23.071 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: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -274.389302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.389302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.398888 (E_RNA) where: Base-Base interactions energy: -186.159 where: short stacking energy: -89.877 Base-Backbone interact. energy: -0.324 local terms energy: -87.916051 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -20.402 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: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -268.820292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.820292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.942882 (E_RNA) where: Base-Base interactions energy: -179.090 where: short stacking energy: -93.602 Base-Backbone interact. energy: -0.020 local terms energy: -89.832456 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -415.660388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.660388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.721726 (E_RNA) where: Base-Base interactions energy: -277.176 where: short stacking energy: -126.913 Base-Backbone interact. energy: -0.482 local terms energy: -138.063474 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -40.041 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: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -395.893255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.893255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.893255 (E_RNA) where: Base-Base interactions energy: -263.479 where: short stacking energy: -123.109 Base-Backbone interact. energy: -0.082 local terms energy: -132.332479 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -38.232 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: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -397.389227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.389227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.459827 (E_RNA) where: Base-Base interactions energy: -271.374 where: short stacking energy: -127.677 Base-Backbone interact. energy: -0.386 local terms energy: -125.700308 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -37.582 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: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -372.790246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.790246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.793707 (E_RNA) where: Base-Base interactions energy: -249.573 where: short stacking energy: -115.854 Base-Backbone interact. energy: -0.813 local terms energy: -122.408536 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -34.967 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: 233 Temperature: 1.100000 Total energy: -359.916734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.916734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.274304 (E_RNA) where: Base-Base interactions energy: -233.525 where: short stacking energy: -114.089 Base-Backbone interact. energy: -0.286 local terms energy: -126.463837 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -324.007819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.007819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.107007 (E_RNA) where: Base-Base interactions energy: -213.420 where: short stacking energy: -94.719 Base-Backbone interact. energy: -0.670 local terms energy: -110.017104 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -25.095 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: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -311.202772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.202772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.308162 (E_RNA) where: Base-Base interactions energy: -195.741 where: short stacking energy: -97.420 Base-Backbone interact. energy: -0.106 local terms energy: -115.461441 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -29.299 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: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -320.304832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.304832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.522364 (E_RNA) where: Base-Base interactions energy: -218.101 where: short stacking energy: -103.107 Base-Backbone interact. energy: -0.257 local terms energy: -102.164387 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -29.071 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -290.036754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.036754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.479036 (E_RNA) where: Base-Base interactions energy: -188.244 where: short stacking energy: -85.582 Base-Backbone interact. energy: -0.792 local terms energy: -101.442516 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -23.100 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: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -264.695855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.695855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.930191 (E_RNA) where: Base-Base interactions energy: -167.168 where: short stacking energy: -79.087 Base-Backbone interact. energy: 0.230 local terms energy: -97.992782 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -16.540 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: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -407.728404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.728404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.887401 (E_RNA) where: Base-Base interactions energy: -275.224 where: short stacking energy: -140.639 Base-Backbone interact. energy: -0.023 local terms energy: -132.640331 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -396.450517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.450517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.482295 (E_RNA) where: Base-Base interactions energy: -262.881 where: short stacking energy: -126.390 Base-Backbone interact. energy: -0.045 local terms energy: -133.556096 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -39.949 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: 234 Temperature: 1.000000 Total energy: -400.845954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.845954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.907571 (E_RNA) where: Base-Base interactions energy: -268.466 where: short stacking energy: -129.720 Base-Backbone interact. energy: -0.095 local terms energy: -132.346420 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -40.983 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -386.222558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.222558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.361774 (E_RNA) where: Base-Base interactions energy: -260.228 where: short stacking energy: -117.156 Base-Backbone interact. energy: -0.031 local terms energy: -126.102819 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -334.141551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.141551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.225110 (E_RNA) where: Base-Base interactions energy: -213.517 where: short stacking energy: -96.402 Base-Backbone interact. energy: -0.049 local terms energy: -120.659381 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -27.441 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: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -307.746286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.746286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.793491 (E_RNA) where: Base-Base interactions energy: -200.157 where: short stacking energy: -99.402 Base-Backbone interact. energy: -0.594 local terms energy: -107.043005 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -27.771 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: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -330.922882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.922882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.960323 (E_RNA) where: Base-Base interactions energy: -220.417 where: short stacking energy: -102.038 Base-Backbone interact. energy: -1.165 local terms energy: -109.378374 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -32.337 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: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -331.567232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.567232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.577572 (E_RNA) where: Base-Base interactions energy: -222.062 where: short stacking energy: -101.774 Base-Backbone interact. energy: 0.588 local terms energy: -110.103516 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -31.426 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: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -251.975652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.975652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.897600 (E_RNA) where: Base-Base interactions energy: -159.428 where: short stacking energy: -71.481 Base-Backbone interact. energy: -0.698 local terms energy: -92.771848 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -272.306712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.306712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.495130 (E_RNA) where: Base-Base interactions energy: -172.091 where: short stacking energy: -85.569 Base-Backbone interact. energy: 0.198 local terms energy: -100.602768 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -402.109455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.109455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.122042 (E_RNA) where: Base-Base interactions energy: -272.295 where: short stacking energy: -128.685 Base-Backbone interact. energy: -1.931 local terms energy: -127.896098 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -35.361 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: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -404.748763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.748763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.813038 (E_RNA) where: Base-Base interactions energy: -275.521 where: short stacking energy: -128.310 Base-Backbone interact. energy: -0.001 local terms energy: -129.291300 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -34.641 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: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -398.663544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.663544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.663544 (E_RNA) where: Base-Base interactions energy: -265.443 where: short stacking energy: -126.082 Base-Backbone interact. energy: -1.386 local terms energy: -131.834889 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -32.314 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: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -378.246460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.246460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.371188 (E_RNA) where: Base-Base interactions energy: -255.558 where: short stacking energy: -129.067 Base-Backbone interact. energy: -0.013 local terms energy: -122.800026 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -32.827 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: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -376.848987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.848987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.876827 (E_RNA) where: Base-Base interactions energy: -253.770 where: short stacking energy: -111.442 Base-Backbone interact. energy: -0.108 local terms energy: -122.999215 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -33.484 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: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -350.380946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.380946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.611395 (E_RNA) where: Base-Base interactions energy: -237.782 where: short stacking energy: -113.336 Base-Backbone interact. energy: -0.152 local terms energy: -112.678294 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -29.363 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: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -289.662454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.662454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.785801 (E_RNA) where: Base-Base interactions energy: -190.306 where: short stacking energy: -95.872 Base-Backbone interact. energy: -0.129 local terms energy: -99.351218 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -25.383 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: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -293.991198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.991198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.151310 (E_RNA) where: Base-Base interactions energy: -194.247 where: short stacking energy: -85.555 Base-Backbone interact. energy: -0.335 local terms energy: -99.568740 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -289.246672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.246672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.796795 (E_RNA) where: Base-Base interactions energy: -185.477 where: short stacking energy: -90.934 Base-Backbone interact. energy: -0.008 local terms energy: -104.311931 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -271.038293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.038293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.430177 (E_RNA) where: Base-Base interactions energy: -176.614 where: short stacking energy: -81.186 Base-Backbone interact. energy: 2.230 local terms energy: -97.045904 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -402.495742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.495742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.544077 (E_RNA) where: Base-Base interactions energy: -273.601 where: short stacking energy: -131.200 Base-Backbone interact. energy: -0.595 local terms energy: -128.348666 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -36.348 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: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -400.945448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.945448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.948343 (E_RNA) where: Base-Base interactions energy: -273.987 where: short stacking energy: -127.029 Base-Backbone interact. energy: -0.001 local terms energy: -126.960008 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -383.595794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.595794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.628625 (E_RNA) where: Base-Base interactions energy: -255.656 where: short stacking energy: -118.817 Base-Backbone interact. energy: -0.303 local terms energy: -127.669523 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -37.859 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: 236 Temperature: 1.050000 Total energy: -382.423019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.423019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.440284 (E_RNA) where: Base-Base interactions energy: -256.743 where: short stacking energy: -115.457 Base-Backbone interact. energy: -0.676 local terms energy: -125.021469 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -323.430052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.430052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.630428 (E_RNA) where: Base-Base interactions energy: -225.184 where: short stacking energy: -108.064 Base-Backbone interact. energy: -0.555 local terms energy: -97.890801 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -364.883985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.883985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.069220 (E_RNA) where: Base-Base interactions energy: -240.500 where: short stacking energy: -106.928 Base-Backbone interact. energy: 0.945 local terms energy: -125.513548 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -33.093 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -301.067404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.067404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.208192 (E_RNA) where: Base-Base interactions energy: -196.049 where: short stacking energy: -94.525 Base-Backbone interact. energy: -0.909 local terms energy: -104.250721 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -273.963157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.963157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.046625 (E_RNA) where: Base-Base interactions energy: -187.393 where: short stacking energy: -85.223 Base-Backbone interact. energy: -0.359 local terms energy: -86.293923 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -15.331 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: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -267.198481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.198481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.209915 (E_RNA) where: Base-Base interactions energy: -175.882 where: short stacking energy: -71.561 Base-Backbone interact. energy: -0.589 local terms energy: -90.738525 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -15.613 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: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -266.610442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.610442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.712634 (E_RNA) where: Base-Base interactions energy: -180.313 where: short stacking energy: -87.362 Base-Backbone interact. energy: -0.916 local terms energy: -85.483533 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -11.409 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -19.074 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: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -412.461811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.461811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.475144 (E_RNA) where: Base-Base interactions energy: -282.436 where: short stacking energy: -136.447 Base-Backbone interact. energy: -0.014 local terms energy: -130.025514 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -38.625 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: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -401.696211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.696211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.949576 (E_RNA) where: Base-Base interactions energy: -273.134 where: short stacking energy: -128.184 Base-Backbone interact. energy: -0.010 local terms energy: -128.805343 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -387.740756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.740756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.865577 (E_RNA) where: Base-Base interactions energy: -257.396 where: short stacking energy: -124.628 Base-Backbone interact. energy: -0.512 local terms energy: -129.958507 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -34.643 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: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -384.331608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.331608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.410261 (E_RNA) where: Base-Base interactions energy: -258.275 where: short stacking energy: -122.914 Base-Backbone interact. energy: -0.004 local terms energy: -126.131197 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -35.425 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: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -341.399977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.399977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.526212 (E_RNA) where: Base-Base interactions energy: -229.454 where: short stacking energy: -108.751 Base-Backbone interact. energy: -0.379 local terms energy: -111.692404 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -26.592 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: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -340.695170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.695170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.806904 (E_RNA) where: Base-Base interactions energy: -224.108 where: short stacking energy: -95.868 Base-Backbone interact. energy: -0.043 local terms energy: -116.655727 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -30.063 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: 237 Temperature: 1.200000 Total energy: -334.726051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.726051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.859396 (E_RNA) where: Base-Base interactions energy: -222.819 where: short stacking energy: -105.555 Base-Backbone interact. energy: 1.060 local terms energy: -113.100515 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -35.143 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: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -274.480838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.480838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.706026 (E_RNA) where: Base-Base interactions energy: -179.761 where: short stacking energy: -83.054 Base-Backbone interact. energy: -0.174 local terms energy: -94.771059 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -23.199 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: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -284.323516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.323516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.639706 (E_RNA) where: Base-Base interactions energy: -188.159 where: short stacking energy: -84.959 Base-Backbone interact. energy: -0.356 local terms energy: -96.125096 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -16.385 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -256.806031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.806031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.903139 (E_RNA) where: Base-Base interactions energy: -158.950 where: short stacking energy: -84.442 Base-Backbone interact. energy: -0.246 local terms energy: -97.706818 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -23.171 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: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -404.883881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.883881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.044354 (E_RNA) where: Base-Base interactions energy: -274.400 where: short stacking energy: -139.589 Base-Backbone interact. energy: -1.025 local terms energy: -129.619289 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -404.945706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.945706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.985753 (E_RNA) where: Base-Base interactions energy: -271.223 where: short stacking energy: -131.445 Base-Backbone interact. energy: 0.287 local terms energy: -134.048994 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -389.809923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.809923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.834609 (E_RNA) where: Base-Base interactions energy: -273.505 where: short stacking energy: -125.991 Base-Backbone interact. energy: -0.757 local terms energy: -115.572209 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -38.054 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: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -394.583016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.583016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.607298 (E_RNA) where: Base-Base interactions energy: -263.534 where: short stacking energy: -132.251 Base-Backbone interact. energy: -0.540 local terms energy: -130.533609 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -41.921 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: 238 Temperature: 1.100000 Total energy: -342.338837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.338837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.383812 (E_RNA) where: Base-Base interactions energy: -227.277 where: short stacking energy: -109.966 Base-Backbone interact. energy: -0.345 local terms energy: -114.761995 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -316.299922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.299922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.530149 (E_RNA) where: Base-Base interactions energy: -208.127 where: short stacking energy: -109.771 Base-Backbone interact. energy: -0.201 local terms energy: -108.202545 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -27.356 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: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -331.388102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.388102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.588125 (E_RNA) where: Base-Base interactions energy: -231.994 where: short stacking energy: -104.009 Base-Backbone interact. energy: -0.209 local terms energy: -99.385752 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -324.953013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.953013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.179319 (E_RNA) where: Base-Base interactions energy: -224.928 where: short stacking energy: -101.437 Base-Backbone interact. energy: -0.116 local terms energy: -100.135217 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -20.307 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: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -281.860888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.860888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.068636 (E_RNA) where: Base-Base interactions energy: -175.661 where: short stacking energy: -85.210 Base-Backbone interact. energy: 0.176 local terms energy: -106.583991 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -20.363 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: 238 Temperature: 1.350000 Total energy: -249.044681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.044681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.187023 (E_RNA) where: Base-Base interactions energy: -160.886 where: short stacking energy: -73.586 Base-Backbone interact. energy: -0.666 local terms energy: -87.635156 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -400.490994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.490994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.656386 (E_RNA) where: Base-Base interactions energy: -264.434 where: short stacking energy: -124.060 Base-Backbone interact. energy: -1.223 local terms energy: -135.000092 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -37.504 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: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -401.936189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.936189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.065135 (E_RNA) where: Base-Base interactions energy: -269.551 where: short stacking energy: -124.291 Base-Backbone interact. energy: -0.691 local terms energy: -131.822919 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -389.302223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.302223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.338149 (E_RNA) where: Base-Base interactions energy: -263.642 where: short stacking energy: -117.057 Base-Backbone interact. energy: -0.791 local terms energy: -124.905011 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -385.027190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.027190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.082454 (E_RNA) where: Base-Base interactions energy: -260.926 where: short stacking energy: -124.091 Base-Backbone interact. energy: -0.641 local terms energy: -123.515231 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -37.723 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -341.327884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.327884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.457588 (E_RNA) where: Base-Base interactions energy: -229.438 where: short stacking energy: -100.406 Base-Backbone interact. energy: -0.758 local terms energy: -111.262197 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -358.528627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.528627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.528627 (E_RNA) where: Base-Base interactions energy: -236.859 where: short stacking energy: -122.617 Base-Backbone interact. energy: -0.001 local terms energy: -121.669294 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.000 (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: 239 Temperature: 1.200000 Total energy: -348.056427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.056427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.396147 (E_RNA) where: Base-Base interactions energy: -226.624 where: short stacking energy: -112.928 Base-Backbone interact. energy: -0.029 local terms energy: -121.742908 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -281.422143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.422143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.562857 (E_RNA) where: Base-Base interactions energy: -187.158 where: short stacking energy: -87.201 Base-Backbone interact. energy: -0.366 local terms energy: -94.038688 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -22.959 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -304.600719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.600719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.810375 (E_RNA) where: Base-Base interactions energy: -195.795 where: short stacking energy: -86.979 Base-Backbone interact. energy: -0.426 local terms energy: -108.589552 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -28.489 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: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -259.766943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.766943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.842888 (E_RNA) where: Base-Base interactions energy: -165.754 where: short stacking energy: -73.008 Base-Backbone interact. energy: -1.020 local terms energy: -93.068918 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -13.214 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: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -406.818085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.818085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.818085 (E_RNA) where: Base-Base interactions energy: -280.353 where: short stacking energy: -135.074 Base-Backbone interact. energy: -0.569 local terms energy: -125.896142 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.000 (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: 240 Temperature: 0.950000 Total energy: -407.215290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.215290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.244783 (E_RNA) where: Base-Base interactions energy: -275.821 where: short stacking energy: -135.858 Base-Backbone interact. energy: -0.240 local terms energy: -131.183841 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -38.311 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: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -398.322829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.322829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.344710 (E_RNA) where: Base-Base interactions energy: -261.811 where: short stacking energy: -134.236 Base-Backbone interact. energy: -1.597 local terms energy: -134.937266 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -41.751 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: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -368.570880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.570880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.576595 (E_RNA) where: Base-Base interactions energy: -256.351 where: short stacking energy: -126.860 Base-Backbone interact. energy: -1.161 local terms energy: -111.064817 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -33.405 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: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -349.739336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.739336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.739336 (E_RNA) where: Base-Base interactions energy: -240.407 where: short stacking energy: -109.789 Base-Backbone interact. energy: -0.124 local terms energy: -109.208511 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.000 (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: 240 Temperature: 1.150000 Total energy: -325.106568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.106568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.248689 (E_RNA) where: Base-Base interactions energy: -214.210 where: short stacking energy: -99.709 Base-Backbone interact. energy: -0.166 local terms energy: -110.872239 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -25.607 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: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -321.624590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.624590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.717058 (E_RNA) where: Base-Base interactions energy: -210.091 where: short stacking energy: -104.877 Base-Backbone interact. energy: -0.010 local terms energy: -111.616247 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -25.363 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: 240 Temperature: 1.250000 Total energy: -265.793612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.793612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.159608 (E_RNA) where: Base-Base interactions energy: -172.468 where: short stacking energy: -89.015 Base-Backbone interact. energy: 0.305 local terms energy: -93.996925 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -290.171428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.171428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.229075 (E_RNA) where: Base-Base interactions energy: -187.353 where: short stacking energy: -80.342 Base-Backbone interact. energy: -1.258 local terms energy: -101.617442 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -16.362 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: 240 Temperature: 1.350000 Total energy: -251.827439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.827439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.181223 (E_RNA) where: Base-Base interactions energy: -161.348 where: short stacking energy: -77.578 Base-Backbone interact. energy: 0.072 local terms energy: -90.904277 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -17.034 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: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -408.013032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.013032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.055080 (E_RNA) where: Base-Base interactions energy: -271.642 where: short stacking energy: -133.157 Base-Backbone interact. energy: -0.131 local terms energy: -136.281806 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -41.626 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: 241 Temperature: 0.950000 Total energy: -405.028353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.028353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.032540 (E_RNA) where: Base-Base interactions energy: -261.495 where: short stacking energy: -127.333 Base-Backbone interact. energy: -0.591 local terms energy: -142.946153 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -40.386 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: 241 Temperature: 1.000000 Total energy: -396.860626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.860626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.860626 (E_RNA) where: Base-Base interactions energy: -264.639 where: short stacking energy: -128.649 Base-Backbone interact. energy: -0.556 local terms energy: -131.665433 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: -0.000 (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: 241 Temperature: 1.050000 Total energy: -378.868342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.868342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.063558 (E_RNA) where: Base-Base interactions energy: -262.007 where: short stacking energy: -126.897 Base-Backbone interact. energy: -0.197 local terms energy: -116.860037 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -32.120 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: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -372.787980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.787980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.025401 (E_RNA) where: Base-Base interactions energy: -242.127 where: short stacking energy: -122.387 Base-Backbone interact. energy: -0.001 local terms energy: -130.896661 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -336.128247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.128247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.346201 (E_RNA) where: Base-Base interactions energy: -226.285 where: short stacking energy: -97.963 Base-Backbone interact. energy: 0.105 local terms energy: -110.166270 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -329.027978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.027978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.167130 (E_RNA) where: Base-Base interactions energy: -219.273 where: short stacking energy: -96.092 Base-Backbone interact. energy: 1.055 local terms energy: -110.949289 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -22.472 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: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -330.042726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.042726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.230629 (E_RNA) where: Base-Base interactions energy: -235.252 where: short stacking energy: -103.591 Base-Backbone interact. energy: -0.694 local terms energy: -94.284561 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -288.486395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.486395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.901384 (E_RNA) where: Base-Base interactions energy: -183.887 where: short stacking energy: -93.116 Base-Backbone interact. energy: -0.022 local terms energy: -104.992686 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -21.685 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: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -276.285608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.285608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.459132 (E_RNA) where: Base-Base interactions energy: -183.537 where: short stacking energy: -90.903 Base-Backbone interact. energy: -0.173 local terms energy: -92.749464 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -22.690 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: 242 Temperature: 0.900000 Total energy: -403.807510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.807510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.867150 (E_RNA) where: Base-Base interactions energy: -273.554 where: short stacking energy: -133.387 Base-Backbone interact. energy: -0.796 local terms energy: -129.517839 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -38.375 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: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -399.320309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.320309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.409445 (E_RNA) where: Base-Base interactions energy: -266.327 where: short stacking energy: -124.805 Base-Backbone interact. energy: -0.969 local terms energy: -132.113538 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -38.553 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: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -394.428700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.428700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.444078 (E_RNA) where: Base-Base interactions energy: -270.649 where: short stacking energy: -125.586 Base-Backbone interact. energy: -0.634 local terms energy: -123.160869 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -36.327 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: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -334.522692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.522692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.606310 (E_RNA) where: Base-Base interactions energy: -222.890 where: short stacking energy: -113.015 Base-Backbone interact. energy: -0.051 local terms energy: -111.666296 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -366.982546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.982546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.272698 (E_RNA) where: Base-Base interactions energy: -246.085 where: short stacking energy: -130.308 Base-Backbone interact. energy: -0.468 local terms energy: -120.719845 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -355.803427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.803427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.083311 (E_RNA) where: Base-Base interactions energy: -242.410 where: short stacking energy: -99.883 Base-Backbone interact. energy: -0.808 local terms energy: -112.865692 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -324.516460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.516460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.602653 (E_RNA) where: Base-Base interactions energy: -226.598 where: short stacking energy: -104.967 Base-Backbone interact. energy: -0.049 local terms energy: -97.954966 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -30.503 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: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -280.449241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.449241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.495138 (E_RNA) where: Base-Base interactions energy: -191.964 where: short stacking energy: -84.130 Base-Backbone interact. energy: -1.174 local terms energy: -87.357547 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -19.678 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: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -304.235736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.235736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.259814 (E_RNA) where: Base-Base interactions energy: -205.356 where: short stacking energy: -102.309 Base-Backbone interact. energy: 0.281 local terms energy: -99.184528 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -29.700 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: 242 Temperature: 1.350000 Total energy: -278.402374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.402374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.652798 (E_RNA) where: Base-Base interactions energy: -179.272 where: short stacking energy: -70.663 Base-Backbone interact. energy: -0.166 local terms energy: -99.215457 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -17.035 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: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -405.822015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.822015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.851765 (E_RNA) where: Base-Base interactions energy: -274.150 where: short stacking energy: -124.146 Base-Backbone interact. energy: -0.043 local terms energy: -131.658500 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -37.777 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: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -394.711209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.711209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.746334 (E_RNA) where: Base-Base interactions energy: -262.874 where: short stacking energy: -135.059 Base-Backbone interact. energy: -0.015 local terms energy: -131.857393 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -40.567 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: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -383.979225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.979225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.085548 (E_RNA) where: Base-Base interactions energy: -261.985 where: short stacking energy: -120.814 Base-Backbone interact. energy: -0.296 local terms energy: -121.804410 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -378.974165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.974165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.974169 (E_RNA) where: Base-Base interactions energy: -256.908 where: short stacking energy: -123.366 Base-Backbone interact. energy: -0.219 local terms energy: -121.847075 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 0.000 (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: 243 Temperature: 1.100000 Total energy: -322.630715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.630715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.743581 (E_RNA) where: Base-Base interactions energy: -221.761 where: short stacking energy: -116.489 Base-Backbone interact. energy: -0.918 local terms energy: -100.064876 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -29.354 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: 243 Temperature: 1.150000 Total energy: -355.649110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.649110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.818207 (E_RNA) where: Base-Base interactions energy: -247.116 where: short stacking energy: -119.111 Base-Backbone interact. energy: -0.146 local terms energy: -108.555914 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -29.441 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: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -319.930508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.930508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.042622 (E_RNA) where: Base-Base interactions energy: -208.438 where: short stacking energy: -102.959 Base-Backbone interact. energy: 0.423 local terms energy: -112.028085 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -26.435 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: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -304.159864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.159864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.221029 (E_RNA) where: Base-Base interactions energy: -210.848 where: short stacking energy: -98.068 Base-Backbone interact. energy: 1.658 local terms energy: -95.030522 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -24.158 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: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -275.550170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.550170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.584665 (E_RNA) where: Base-Base interactions energy: -182.884 where: short stacking energy: -92.297 Base-Backbone interact. energy: -0.866 local terms energy: -91.835209 where: bonds (distance) C4'-P energy: -9.755 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -21.931 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: 243 Temperature: 1.350000 Total energy: -263.176411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.176411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.279124 (E_RNA) where: Base-Base interactions energy: -167.828 where: short stacking energy: -83.685 Base-Backbone interact. energy: -0.203 local terms energy: -95.248674 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -25.088 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: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -408.674162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.674162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.687692 (E_RNA) where: Base-Base interactions energy: -265.580 where: short stacking energy: -127.142 Base-Backbone interact. energy: -0.270 local terms energy: -142.837362 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -41.674 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: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -401.227091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.227091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.251514 (E_RNA) where: Base-Base interactions energy: -267.652 where: short stacking energy: -127.559 Base-Backbone interact. energy: -0.520 local terms energy: -133.079865 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -37.541 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: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -399.680995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.680995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.696646 (E_RNA) where: Base-Base interactions energy: -268.686 where: short stacking energy: -138.761 Base-Backbone interact. energy: -0.003 local terms energy: -131.007604 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -37.953 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: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -384.084552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.084552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.127863 (E_RNA) where: Base-Base interactions energy: -264.810 where: short stacking energy: -122.712 Base-Backbone interact. energy: -1.292 local terms energy: -118.025253 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -36.212 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: 244 Temperature: 1.100000 Total energy: -350.614210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.614210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.807118 (E_RNA) where: Base-Base interactions energy: -242.676 where: short stacking energy: -113.157 Base-Backbone interact. energy: -0.730 local terms energy: -107.401331 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -32.970 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: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -325.326132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.326132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.495762 (E_RNA) where: Base-Base interactions energy: -216.712 where: short stacking energy: -107.356 Base-Backbone interact. energy: -0.025 local terms energy: -108.759019 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -31.132 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: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -356.107602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.107602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.320104 (E_RNA) where: Base-Base interactions energy: -243.139 where: short stacking energy: -117.729 Base-Backbone interact. energy: -0.972 local terms energy: -112.209631 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -33.141 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: 244 Temperature: 1.250000 Total energy: -303.323287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.323287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.341019 (E_RNA) where: Base-Base interactions energy: -205.551 where: short stacking energy: -89.664 Base-Backbone interact. energy: -0.243 local terms energy: -97.546323 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -18.224 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: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -271.869746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.869746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.888570 (E_RNA) where: Base-Base interactions energy: -172.300 where: short stacking energy: -79.789 Base-Backbone interact. energy: 0.475 local terms energy: -100.063838 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -16.167 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: 244 Temperature: 1.350000 Total energy: -262.637693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.637693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.905870 (E_RNA) where: Base-Base interactions energy: -160.328 where: short stacking energy: -64.773 Base-Backbone interact. energy: -0.604 local terms energy: -101.973358 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -406.595045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.595045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.741810 (E_RNA) where: Base-Base interactions energy: -273.043 where: short stacking energy: -136.403 Base-Backbone interact. energy: -0.055 local terms energy: -133.643463 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -38.544 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: 245 Temperature: 0.950000 Total energy: -402.785918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.785918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.785918 (E_RNA) where: Base-Base interactions energy: -271.330 where: short stacking energy: -131.132 Base-Backbone interact. energy: -0.989 local terms energy: -130.466372 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -37.300 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: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -392.043642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.043642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.178533 (E_RNA) where: Base-Base interactions energy: -272.094 where: short stacking energy: -127.173 Base-Backbone interact. energy: 0.304 local terms energy: -120.387901 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -389.913641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.913641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.013541 (E_RNA) where: Base-Base interactions energy: -264.289 where: short stacking energy: -122.251 Base-Backbone interact. energy: -0.904 local terms energy: -124.820663 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -37.676 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: 245 Temperature: 1.100000 Total energy: -346.252744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.252744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.385841 (E_RNA) where: Base-Base interactions energy: -241.421 where: short stacking energy: -116.783 Base-Backbone interact. energy: -0.226 local terms energy: -104.738755 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -334.410391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.410391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.587320 (E_RNA) where: Base-Base interactions energy: -219.047 where: short stacking energy: -103.642 Base-Backbone interact. energy: -0.416 local terms energy: -115.124828 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -314.724173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.724173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.846349 (E_RNA) where: Base-Base interactions energy: -205.836 where: short stacking energy: -91.584 Base-Backbone interact. energy: -0.222 local terms energy: -108.787610 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -265.170138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.170138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.236463 (E_RNA) where: Base-Base interactions energy: -177.468 where: short stacking energy: -84.052 Base-Backbone interact. energy: -0.934 local terms energy: -86.834696 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -15.422 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: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -274.711430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.711430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.824198 (E_RNA) where: Base-Base interactions energy: -182.191 where: short stacking energy: -79.387 Base-Backbone interact. energy: -0.171 local terms energy: -92.462063 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -18.677 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: 245 Temperature: 1.350000 Total energy: -258.596883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.596883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.634567 (E_RNA) where: Base-Base interactions energy: -165.022 where: short stacking energy: -74.631 Base-Backbone interact. energy: 0.112 local terms energy: -93.724794 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -18.711 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: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -402.640409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.640409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.716710 (E_RNA) where: Base-Base interactions energy: -272.392 where: short stacking energy: -129.393 Base-Backbone interact. energy: -0.977 local terms energy: -129.348138 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -38.131 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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -395.142623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.142623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.210294 (E_RNA) where: Base-Base interactions energy: -270.515 where: short stacking energy: -125.380 Base-Backbone interact. energy: -0.164 local terms energy: -124.531417 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -33.216 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: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -398.825406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.825406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.828693 (E_RNA) where: Base-Base interactions energy: -274.061 where: short stacking energy: -133.162 Base-Backbone interact. energy: -0.157 local terms energy: -124.610593 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -38.055 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: 246 Temperature: 1.050000 Total energy: -390.421039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.421039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.627606 (E_RNA) where: Base-Base interactions energy: -261.919 where: short stacking energy: -129.525 Base-Backbone interact. energy: -0.376 local terms energy: -128.333142 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -35.747 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: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -355.909404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.909404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.982006 (E_RNA) where: Base-Base interactions energy: -240.489 where: short stacking energy: -115.655 Base-Backbone interact. energy: -0.650 local terms energy: -114.842868 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -337.709192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.709192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.742455 (E_RNA) where: Base-Base interactions energy: -214.587 where: short stacking energy: -104.080 Base-Backbone interact. energy: -0.507 local terms energy: -122.648913 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -31.459 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: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -335.021009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.021009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.224843 (E_RNA) where: Base-Base interactions energy: -223.187 where: short stacking energy: -106.794 Base-Backbone interact. energy: 0.688 local terms energy: -112.725744 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -25.709 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: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -282.685658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.685658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.703744 (E_RNA) where: Base-Base interactions energy: -179.635 where: short stacking energy: -86.256 Base-Backbone interact. energy: -0.113 local terms energy: -102.956097 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -19.716 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: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -274.675231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.675231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.226838 (E_RNA) where: Base-Base interactions energy: -173.882 where: short stacking energy: -85.633 Base-Backbone interact. energy: -0.297 local terms energy: -101.047529 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -259.371906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.371906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.471271 (E_RNA) where: Base-Base interactions energy: -165.948 where: short stacking energy: -67.642 Base-Backbone interact. energy: -0.301 local terms energy: -93.222785 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -13.874 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: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -404.123048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.123048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.173532 (E_RNA) where: Base-Base interactions energy: -271.799 where: short stacking energy: -130.901 Base-Backbone interact. energy: -0.121 local terms energy: -132.253799 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -39.544 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: 247 Temperature: 0.950000 Total energy: -392.614156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.614156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.841428 (E_RNA) where: Base-Base interactions energy: -259.769 where: short stacking energy: -124.023 Base-Backbone interact. energy: -0.058 local terms energy: -133.014554 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -38.635 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: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -391.307285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.307285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.403993 (E_RNA) where: Base-Base interactions energy: -257.380 where: short stacking energy: -124.964 Base-Backbone interact. energy: -0.055 local terms energy: -133.969392 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -37.201 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: 247 Temperature: 1.050000 Total energy: -385.153010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.153010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.153010 (E_RNA) where: Base-Base interactions energy: -259.554 where: short stacking energy: -124.794 Base-Backbone interact. energy: -0.917 local terms energy: -124.681909 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.000 (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: 247 Temperature: 1.100000 Total energy: -351.402885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.402885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.473054 (E_RNA) where: Base-Base interactions energy: -242.176 where: short stacking energy: -109.910 Base-Backbone interact. energy: -0.768 local terms energy: -108.529124 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -24.413 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: 247 Temperature: 1.150000 Total energy: -352.337004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.337004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.365694 (E_RNA) where: Base-Base interactions energy: -232.862 where: short stacking energy: -98.766 Base-Backbone interact. energy: 2.347 local terms energy: -121.850772 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -26.755 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: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -330.325128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.325128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.342944 (E_RNA) where: Base-Base interactions energy: -220.944 where: short stacking energy: -104.308 Base-Backbone interact. energy: -0.180 local terms energy: -109.218988 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -28.768 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: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -263.341992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.341992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.449038 (E_RNA) where: Base-Base interactions energy: -170.526 where: short stacking energy: -82.791 Base-Backbone interact. energy: -0.633 local terms energy: -92.290131 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -19.513 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -281.656618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.656618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.752725 (E_RNA) where: Base-Base interactions energy: -183.111 where: short stacking energy: -80.285 Base-Backbone interact. energy: -1.181 local terms energy: -97.460699 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -21.283 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: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -260.174635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.174635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.230017 (E_RNA) where: Base-Base interactions energy: -173.430 where: short stacking energy: -74.211 Base-Backbone interact. energy: -0.523 local terms energy: -86.277251 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -18.866 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: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -404.024893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.024893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.095648 (E_RNA) where: Base-Base interactions energy: -270.655 where: short stacking energy: -116.765 Base-Backbone interact. energy: -1.520 local terms energy: -131.920759 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -396.318425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.318425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.406168 (E_RNA) where: Base-Base interactions energy: -262.483 where: short stacking energy: -122.094 Base-Backbone interact. energy: -0.378 local terms energy: -133.545579 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -388.824877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.824877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.028745 (E_RNA) where: Base-Base interactions energy: -256.743 where: short stacking energy: -124.554 Base-Backbone interact. energy: -0.040 local terms energy: -132.245337 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -370.553266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.553266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.559781 (E_RNA) where: Base-Base interactions energy: -255.104 where: short stacking energy: -113.840 Base-Backbone interact. energy: 0.298 local terms energy: -115.754242 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -32.339 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: 248 Temperature: 1.100000 Total energy: -369.933760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.933760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.035110 (E_RNA) where: Base-Base interactions energy: -242.264 where: short stacking energy: -122.011 Base-Backbone interact. energy: -0.525 local terms energy: -127.245742 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -34.475 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: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -341.826529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.826529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.981868 (E_RNA) where: Base-Base interactions energy: -228.286 where: short stacking energy: -106.492 Base-Backbone interact. energy: -0.120 local terms energy: -113.576475 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -26.451 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: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -329.469099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.469099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.469099 (E_RNA) where: Base-Base interactions energy: -214.383 where: short stacking energy: -97.325 Base-Backbone interact. energy: 0.701 local terms energy: -115.787193 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -26.540 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: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -292.526204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.526204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.830096 (E_RNA) where: Base-Base interactions energy: -192.346 where: short stacking energy: -96.860 Base-Backbone interact. energy: -0.652 local terms energy: -99.832295 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -24.423 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -266.955597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.955597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.188663 (E_RNA) where: Base-Base interactions energy: -171.823 where: short stacking energy: -81.590 Base-Backbone interact. energy: -0.292 local terms energy: -95.073666 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -25.525 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: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -263.297744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.297744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.344776 (E_RNA) where: Base-Base interactions energy: -177.777 where: short stacking energy: -80.170 Base-Backbone interact. energy: -0.493 local terms energy: -85.074792 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -15.719 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: 249 Temperature: 0.900000 Total energy: -410.000063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.000063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.033072 (E_RNA) where: Base-Base interactions energy: -276.206 where: short stacking energy: -121.482 Base-Backbone interact. energy: -0.502 local terms energy: -133.325551 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -35.214 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: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -390.422111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.422111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.431476 (E_RNA) where: Base-Base interactions energy: -268.303 where: short stacking energy: -120.130 Base-Backbone interact. energy: -0.434 local terms energy: -121.694540 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -375.107692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.107692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.151920 (E_RNA) where: Base-Base interactions energy: -259.902 where: short stacking energy: -105.979 Base-Backbone interact. energy: -0.081 local terms energy: -115.169185 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -30.103 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: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -391.145681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.145681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.163516 (E_RNA) where: Base-Base interactions energy: -260.574 where: short stacking energy: -124.058 Base-Backbone interact. energy: -0.070 local terms energy: -130.519087 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -35.840 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: 249 Temperature: 1.100000 Total energy: -331.108797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.108797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.426972 (E_RNA) where: Base-Base interactions energy: -223.449 where: short stacking energy: -105.561 Base-Backbone interact. energy: 1.979 local terms energy: -109.956186 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -24.922 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -340.397482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.397482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.490141 (E_RNA) where: Base-Base interactions energy: -233.003 where: short stacking energy: -105.904 Base-Backbone interact. energy: -0.189 local terms energy: -107.297609 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -30.309 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: 249 Temperature: 1.200000 Total energy: -331.252003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.252003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.576482 (E_RNA) where: Base-Base interactions energy: -232.294 where: short stacking energy: -109.616 Base-Backbone interact. energy: -0.055 local terms energy: -99.227583 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -11.404 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -29.046 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: 249 Temperature: 1.250000 Total energy: -293.035570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.035570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.056893 (E_RNA) where: Base-Base interactions energy: -192.627 where: short stacking energy: -97.904 Base-Backbone interact. energy: -0.411 local terms energy: -100.018612 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -23.258 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: 249 Temperature: 1.300000 Total energy: -299.825721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.825721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.300669 (E_RNA) where: Base-Base interactions energy: -200.233 where: short stacking energy: -91.373 Base-Backbone interact. energy: -0.361 local terms energy: -99.707202 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -263.964009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.964009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.038679 (E_RNA) where: Base-Base interactions energy: -182.376 where: short stacking energy: -80.150 Base-Backbone interact. energy: 0.077 local terms energy: -81.739434 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -401.413919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.413919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.805012 (E_RNA) where: Base-Base interactions energy: -270.177 where: short stacking energy: -118.956 Base-Backbone interact. energy: -0.009 local terms energy: -131.619266 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -407.260562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.260562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.335297 (E_RNA) where: Base-Base interactions energy: -266.327 where: short stacking energy: -125.231 Base-Backbone interact. energy: 0.452 local terms energy: -141.460372 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -400.607675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.607675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.607675 (E_RNA) where: Base-Base interactions energy: -269.034 where: short stacking energy: -134.205 Base-Backbone interact. energy: -0.002 local terms energy: -131.572073 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.000 (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: 250 Temperature: 1.050000 Total energy: -384.770715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.770715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.770982 (E_RNA) where: Base-Base interactions energy: -253.082 where: short stacking energy: -118.575 Base-Backbone interact. energy: 0.024 local terms energy: -131.712720 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.000 (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: 250 Temperature: 1.100000 Total energy: -353.032273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.032273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.520835 (E_RNA) where: Base-Base interactions energy: -233.942 where: short stacking energy: -112.746 Base-Backbone interact. energy: -0.333 local terms energy: -119.246209 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -324.822836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.822836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.829227 (E_RNA) where: Base-Base interactions energy: -213.092 where: short stacking energy: -105.557 Base-Backbone interact. energy: -0.230 local terms energy: -111.506693 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -28.316 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: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -339.902656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.902656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.172752 (E_RNA) where: Base-Base interactions energy: -227.209 where: short stacking energy: -109.821 Base-Backbone interact. energy: -0.386 local terms energy: -112.577654 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -276.306217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.306217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.324528 (E_RNA) where: Base-Base interactions energy: -175.687 where: short stacking energy: -76.719 Base-Backbone interact. energy: -1.153 local terms energy: -99.484889 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -21.366 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: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -295.173822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.173822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.192197 (E_RNA) where: Base-Base interactions energy: -209.905 where: short stacking energy: -90.054 Base-Backbone interact. energy: -1.237 local terms energy: -84.049855 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -3.549 tors. eta vs tors. theta energy: -24.764 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: 250 Temperature: 1.350000 Total energy: -272.682577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.682577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.764388 (E_RNA) where: Base-Base interactions energy: -179.175 where: short stacking energy: -77.238 Base-Backbone interact. energy: -1.294 local terms energy: -92.295737 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -14.427 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -405.671599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.671599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.671599 (E_RNA) where: Base-Base interactions energy: -276.054 where: short stacking energy: -133.815 Base-Backbone interact. energy: -0.001 local terms energy: -129.617045 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.000 (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: 251 Temperature: 0.950000 Total energy: -400.868951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.868951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.931927 (E_RNA) where: Base-Base interactions energy: -279.782 where: short stacking energy: -136.199 Base-Backbone interact. energy: -0.158 local terms energy: -120.992389 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -36.615 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: 251 Temperature: 1.000000 Total energy: -389.985922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.985922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.031780 (E_RNA) where: Base-Base interactions energy: -254.428 where: short stacking energy: -129.848 Base-Backbone interact. energy: -0.050 local terms energy: -135.553128 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -387.945015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.945015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.945425 (E_RNA) where: Base-Base interactions energy: -263.237 where: short stacking energy: -128.552 Base-Backbone interact. energy: -1.884 local terms energy: -122.824139 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.000 (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: 251 Temperature: 1.100000 Total energy: -374.132222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.132222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.165522 (E_RNA) where: Base-Base interactions energy: -247.687 where: short stacking energy: -116.355 Base-Backbone interact. energy: -0.191 local terms energy: -126.287215 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -33.947 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: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -311.746152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.746152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.855209 (E_RNA) where: Base-Base interactions energy: -183.836 where: short stacking energy: -94.590 Base-Backbone interact. energy: -0.700 local terms energy: -127.319126 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -30.728 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: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -327.997725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.997725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.033602 (E_RNA) where: Base-Base interactions energy: -219.376 where: short stacking energy: -100.246 Base-Backbone interact. energy: -0.083 local terms energy: -108.575223 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -30.446 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: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -292.200694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.200694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.216373 (E_RNA) where: Base-Base interactions energy: -204.612 where: short stacking energy: -92.337 Base-Backbone interact. energy: -0.149 local terms energy: -87.455542 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -17.062 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: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -253.786365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.786365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.916599 (E_RNA) where: Base-Base interactions energy: -174.683 where: short stacking energy: -78.049 Base-Backbone interact. energy: 1.788 local terms energy: -81.022255 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -14.858 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: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -268.274569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.274569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.289494 (E_RNA) where: Base-Base interactions energy: -171.189 where: short stacking energy: -79.490 Base-Backbone interact. energy: -1.293 local terms energy: -95.807061 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -20.205 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: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -412.811982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.811982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.878589 (E_RNA) where: Base-Base interactions energy: -276.724 where: short stacking energy: -138.991 Base-Backbone interact. energy: -1.118 local terms energy: -135.035994 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -404.588452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.588452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.715310 (E_RNA) where: Base-Base interactions energy: -275.135 where: short stacking energy: -128.700 Base-Backbone interact. energy: -0.850 local terms energy: -128.730817 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -34.191 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: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -397.892950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.892950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.893104 (E_RNA) where: Base-Base interactions energy: -266.865 where: short stacking energy: -125.741 Base-Backbone interact. energy: -0.613 local terms energy: -130.415276 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 0.000 (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: 252 Temperature: 1.050000 Total energy: -382.840031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.840031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.152641 (E_RNA) where: Base-Base interactions energy: -258.606 where: short stacking energy: -119.478 Base-Backbone interact. energy: -0.099 local terms energy: -124.447241 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -349.020428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.020428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.142785 (E_RNA) where: Base-Base interactions energy: -217.952 where: short stacking energy: -114.178 Base-Backbone interact. energy: -1.099 local terms energy: -130.091553 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -318.792177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.792177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.880220 (E_RNA) where: Base-Base interactions energy: -213.175 where: short stacking energy: -96.767 Base-Backbone interact. energy: -0.485 local terms energy: -105.220176 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -22.787 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: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -318.423011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.423011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.439041 (E_RNA) where: Base-Base interactions energy: -221.459 where: short stacking energy: -103.425 Base-Backbone interact. energy: -0.157 local terms energy: -96.823173 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -23.854 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: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -326.040488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.040488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.093932 (E_RNA) where: Base-Base interactions energy: -218.813 where: short stacking energy: -101.216 Base-Backbone interact. energy: -0.979 local terms energy: -106.301229 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -27.602 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: 252 Temperature: 1.300000 Total energy: -281.457898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.457898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.459140 (E_RNA) where: Base-Base interactions energy: -185.705 where: short stacking energy: -97.359 Base-Backbone interact. energy: 1.298 local terms energy: -97.051956 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -305.527915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.527915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.537991 (E_RNA) where: Base-Base interactions energy: -201.474 where: short stacking energy: -93.242 Base-Backbone interact. energy: 0.294 local terms energy: -104.358032 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -28.786 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: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -406.500040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.500040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.519149 (E_RNA) where: Base-Base interactions energy: -269.600 where: short stacking energy: -120.295 Base-Backbone interact. energy: -0.004 local terms energy: -136.914807 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -398.869987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.869987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.149707 (E_RNA) where: Base-Base interactions energy: -275.286 where: short stacking energy: -121.685 Base-Backbone interact. energy: -0.161 local terms energy: -123.702997 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -376.190763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.190763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.228351 (E_RNA) where: Base-Base interactions energy: -254.664 where: short stacking energy: -126.777 Base-Backbone interact. energy: -0.672 local terms energy: -120.892139 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -388.042137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.042137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.098093 (E_RNA) where: Base-Base interactions energy: -263.503 where: short stacking energy: -121.627 Base-Backbone interact. energy: -0.929 local terms energy: -123.665616 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -361.235458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.235458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.482471 (E_RNA) where: Base-Base interactions energy: -234.349 where: short stacking energy: -123.386 Base-Backbone interact. energy: -0.933 local terms energy: -126.201066 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -330.969815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.969815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.027398 (E_RNA) where: Base-Base interactions energy: -219.945 where: short stacking energy: -95.311 Base-Backbone interact. energy: -0.732 local terms energy: -110.350768 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -27.536 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: 253 Temperature: 1.200000 Total energy: -321.924484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.924484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.008873 (E_RNA) where: Base-Base interactions energy: -218.877 where: short stacking energy: -100.577 Base-Backbone interact. energy: -0.270 local terms energy: -102.862176 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -26.805 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: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -317.736437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.736437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.937859 (E_RNA) where: Base-Base interactions energy: -206.400 where: short stacking energy: -97.666 Base-Backbone interact. energy: -0.390 local terms energy: -111.147949 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -276.308108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.308108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.632988 (E_RNA) where: Base-Base interactions energy: -180.291 where: short stacking energy: -86.297 Base-Backbone interact. energy: -0.416 local terms energy: -95.926461 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -258.795690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.795690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.083869 (E_RNA) where: Base-Base interactions energy: -163.996 where: short stacking energy: -76.950 Base-Backbone interact. energy: -0.438 local terms energy: -94.650284 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -17.802 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: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -413.540962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.540962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.557944 (E_RNA) where: Base-Base interactions energy: -273.014 where: short stacking energy: -134.753 Base-Backbone interact. energy: -0.894 local terms energy: -139.650301 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -411.454016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.454016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.469281 (E_RNA) where: Base-Base interactions energy: -282.272 where: short stacking energy: -127.828 Base-Backbone interact. energy: -0.398 local terms energy: -128.799627 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -31.880 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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -380.457011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.457011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.642074 (E_RNA) where: Base-Base interactions energy: -257.730 where: short stacking energy: -120.898 Base-Backbone interact. energy: -0.250 local terms energy: -122.662164 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -37.296 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: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -366.938587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.938587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.938587 (E_RNA) where: Base-Base interactions energy: -238.523 where: short stacking energy: -114.282 Base-Backbone interact. energy: -0.991 local terms energy: -127.423823 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: -0.000 (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: 254 Temperature: 1.100000 Total energy: -367.278153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.278153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.335942 (E_RNA) where: Base-Base interactions energy: -249.220 where: short stacking energy: -112.973 Base-Backbone interact. energy: -0.193 local terms energy: -117.923517 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -32.239 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: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -324.190800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.190800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.290099 (E_RNA) where: Base-Base interactions energy: -207.838 where: short stacking energy: -104.438 Base-Backbone interact. energy: -0.208 local terms energy: -116.243800 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -24.212 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: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -309.536474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.536474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.620466 (E_RNA) where: Base-Base interactions energy: -198.287 where: short stacking energy: -93.022 Base-Backbone interact. energy: -0.374 local terms energy: -110.959629 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -24.425 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: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -314.104383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.104383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.349149 (E_RNA) where: Base-Base interactions energy: -209.517 where: short stacking energy: -100.225 Base-Backbone interact. energy: -0.218 local terms energy: -104.613999 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -259.881349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.881349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.451860 (E_RNA) where: Base-Base interactions energy: -164.625 where: short stacking energy: -80.722 Base-Backbone interact. energy: -0.620 local terms energy: -95.206677 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -261.249933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.249933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.327495 (E_RNA) where: Base-Base interactions energy: -160.919 where: short stacking energy: -70.160 Base-Backbone interact. energy: -0.355 local terms energy: -100.052989 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -15.431 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: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -400.056034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.056034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.197252 (E_RNA) where: Base-Base interactions energy: -273.292 where: short stacking energy: -132.927 Base-Backbone interact. energy: -0.826 local terms energy: -126.079644 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -37.866 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: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -397.877402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.877402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.072764 (E_RNA) where: Base-Base interactions energy: -279.618 where: short stacking energy: -126.687 Base-Backbone interact. energy: 0.445 local terms energy: -118.899317 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -382.260562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.260562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.281026 (E_RNA) where: Base-Base interactions energy: -260.949 where: short stacking energy: -123.328 Base-Backbone interact. energy: -0.709 local terms energy: -120.623050 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -36.737 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: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -367.565063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.565063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.568538 (E_RNA) where: Base-Base interactions energy: -248.064 where: short stacking energy: -118.907 Base-Backbone interact. energy: -0.092 local terms energy: -119.412631 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -34.429 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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -352.377228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.377228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.424701 (E_RNA) where: Base-Base interactions energy: -243.519 where: short stacking energy: -112.697 Base-Backbone interact. energy: -0.817 local terms energy: -108.088119 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -27.954 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: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -323.429638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.429638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.459911 (E_RNA) where: Base-Base interactions energy: -212.343 where: short stacking energy: -104.548 Base-Backbone interact. energy: -0.427 local terms energy: -110.689578 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -22.466 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: 255 Temperature: 1.200000 Total energy: -310.661144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.661144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.694968 (E_RNA) where: Base-Base interactions energy: -203.677 where: short stacking energy: -99.667 Base-Backbone interact. energy: -0.318 local terms energy: -106.699862 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -24.609 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: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -300.779478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.779478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.960478 (E_RNA) where: Base-Base interactions energy: -200.126 where: short stacking energy: -110.599 Base-Backbone interact. energy: -0.100 local terms energy: -100.734387 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -31.549 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: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -291.343816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.343816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.503705 (E_RNA) where: Base-Base interactions energy: -195.019 where: short stacking energy: -85.204 Base-Backbone interact. energy: -0.852 local terms energy: -95.632744 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -301.897955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.897955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.959288 (E_RNA) where: Base-Base interactions energy: -213.020 where: short stacking energy: -103.260 Base-Backbone interact. energy: -0.758 local terms energy: -88.181942 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -24.738 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: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -405.999236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.999236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.999236 (E_RNA) where: Base-Base interactions energy: -286.215 where: short stacking energy: -119.765 Base-Backbone interact. energy: -0.198 local terms energy: -119.587198 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.000 (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: 256 Temperature: 0.950000 Total energy: -400.347954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.347954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.484079 (E_RNA) where: Base-Base interactions energy: -272.480 where: short stacking energy: -136.461 Base-Backbone interact. energy: -0.493 local terms energy: -127.510252 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -384.563058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.563058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.660814 (E_RNA) where: Base-Base interactions energy: -263.712 where: short stacking energy: -122.666 Base-Backbone interact. energy: 0.128 local terms energy: -121.076379 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -381.638323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.638323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.668518 (E_RNA) where: Base-Base interactions energy: -260.672 where: short stacking energy: -120.076 Base-Backbone interact. energy: -0.087 local terms energy: -120.909410 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -36.072 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: 256 Temperature: 1.100000 Total energy: -361.603883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.603883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.804705 (E_RNA) where: Base-Base interactions energy: -238.109 where: short stacking energy: -117.789 Base-Backbone interact. energy: -0.160 local terms energy: -123.536305 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -35.687 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: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -331.709334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.709334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.721214 (E_RNA) where: Base-Base interactions energy: -222.210 where: short stacking energy: -108.178 Base-Backbone interact. energy: 0.186 local terms energy: -109.697604 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -29.019 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: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -327.557155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.557155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.718976 (E_RNA) where: Base-Base interactions energy: -228.281 where: short stacking energy: -108.874 Base-Backbone interact. energy: -0.105 local terms energy: -99.333857 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -29.077 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: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -298.272017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.272017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.409604 (E_RNA) where: Base-Base interactions energy: -199.526 where: short stacking energy: -94.613 Base-Backbone interact. energy: -1.292 local terms energy: -97.591605 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -22.111 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: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -307.061149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.061149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.339050 (E_RNA) where: Base-Base interactions energy: -208.881 where: short stacking energy: -96.725 Base-Backbone interact. energy: -0.013 local terms energy: -98.444901 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -26.013 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -292.558846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.558846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.845556 (E_RNA) where: Base-Base interactions energy: -191.263 where: short stacking energy: -86.208 Base-Backbone interact. energy: -0.921 local terms energy: -100.660917 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -22.441 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: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -405.946199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.946199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.177564 (E_RNA) where: Base-Base interactions energy: -280.959 where: short stacking energy: -127.608 Base-Backbone interact. energy: -1.698 local terms energy: -123.521342 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -405.079196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.079196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.152924 (E_RNA) where: Base-Base interactions energy: -270.698 where: short stacking energy: -133.703 Base-Backbone interact. energy: -0.004 local terms energy: -134.451320 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -37.941 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: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -383.988092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.988092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.101709 (E_RNA) where: Base-Base interactions energy: -261.590 where: short stacking energy: -120.291 Base-Backbone interact. energy: -2.679 local terms energy: -119.832461 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -34.316 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: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -349.526581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.526581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.649424 (E_RNA) where: Base-Base interactions energy: -223.193 where: short stacking energy: -97.064 Base-Backbone interact. energy: -0.222 local terms energy: -126.233618 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -30.173 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: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -341.309211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.309211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.429898 (E_RNA) where: Base-Base interactions energy: -222.951 where: short stacking energy: -110.933 Base-Backbone interact. energy: -0.107 local terms energy: -118.372084 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -31.389 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: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -342.157337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.157337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.192971 (E_RNA) where: Base-Base interactions energy: -239.630 where: short stacking energy: -114.657 Base-Backbone interact. energy: -0.504 local terms energy: -102.058893 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -10.444 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -27.407 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: 257 Temperature: 1.200000 Total energy: -354.693511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.693511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.868931 (E_RNA) where: Base-Base interactions energy: -239.595 where: short stacking energy: -98.289 Base-Backbone interact. energy: -0.179 local terms energy: -115.095670 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -32.822 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: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -282.463409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.463409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.745454 (E_RNA) where: Base-Base interactions energy: -185.549 where: short stacking energy: -90.959 Base-Backbone interact. energy: 0.294 local terms energy: -97.490165 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -264.800640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.800640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.020843 (E_RNA) where: Base-Base interactions energy: -173.704 where: short stacking energy: -83.351 Base-Backbone interact. energy: -0.839 local terms energy: -90.477820 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -16.845 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: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -270.960279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.960279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.115972 (E_RNA) where: Base-Base interactions energy: -185.488 where: short stacking energy: -87.784 Base-Backbone interact. energy: 0.635 local terms energy: -86.263246 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -17.103 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: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -400.667096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.667096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.698449 (E_RNA) where: Base-Base interactions energy: -265.695 where: short stacking energy: -128.534 Base-Backbone interact. energy: -0.291 local terms energy: -134.711689 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -37.295 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: 258 Temperature: 0.950000 Total energy: -410.342223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.342223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.383857 (E_RNA) where: Base-Base interactions energy: -278.372 where: short stacking energy: -136.859 Base-Backbone interact. energy: -0.378 local terms energy: -131.633752 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -38.412 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -394.271104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.271104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.359450 (E_RNA) where: Base-Base interactions energy: -272.277 where: short stacking energy: -128.616 Base-Backbone interact. energy: -0.328 local terms energy: -121.753873 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -373.800354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.800354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.801696 (E_RNA) where: Base-Base interactions energy: -255.518 where: short stacking energy: -115.810 Base-Backbone interact. energy: -0.346 local terms energy: -117.938312 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -34.736 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: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -324.223226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.223226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.358867 (E_RNA) where: Base-Base interactions energy: -210.976 where: short stacking energy: -93.506 Base-Backbone interact. energy: -1.103 local terms energy: -112.280406 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -30.968 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: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -332.634517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.634517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.941425 (E_RNA) where: Base-Base interactions energy: -221.139 where: short stacking energy: -98.583 Base-Backbone interact. energy: -0.041 local terms energy: -111.761585 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -310.953883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.953883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.072326 (E_RNA) where: Base-Base interactions energy: -205.879 where: short stacking energy: -92.095 Base-Backbone interact. energy: -0.113 local terms energy: -105.081195 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -22.605 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: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -341.048330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.048330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.186188 (E_RNA) where: Base-Base interactions energy: -229.375 where: short stacking energy: -98.913 Base-Backbone interact. energy: -0.715 local terms energy: -111.096449 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -30.786 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: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -290.899278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.899278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.287081 (E_RNA) where: Base-Base interactions energy: -193.589 where: short stacking energy: -89.335 Base-Backbone interact. energy: -0.221 local terms energy: -97.477005 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -17.603 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: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -253.143591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.143591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.244931 (E_RNA) where: Base-Base interactions energy: -166.003 where: short stacking energy: -73.030 Base-Backbone interact. energy: 1.754 local terms energy: -88.995543 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -13.961 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: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -401.401269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.401269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.514378 (E_RNA) where: Base-Base interactions energy: -272.507 where: short stacking energy: -120.765 Base-Backbone interact. energy: -1.042 local terms energy: -127.965470 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -33.975 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: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -402.855859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.855859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.890017 (E_RNA) where: Base-Base interactions energy: -271.165 where: short stacking energy: -127.677 Base-Backbone interact. energy: -0.648 local terms energy: -131.076685 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -38.978 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: 259 Temperature: 1.000000 Total energy: -396.249611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.249611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.314524 (E_RNA) where: Base-Base interactions energy: -264.503 where: short stacking energy: -127.108 Base-Backbone interact. energy: -0.479 local terms energy: -131.332504 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -38.206 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: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -375.078070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.078070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.201846 (E_RNA) where: Base-Base interactions energy: -263.340 where: short stacking energy: -124.099 Base-Backbone interact. energy: 0.376 local terms energy: -112.237324 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -354.684778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.684778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.894079 (E_RNA) where: Base-Base interactions energy: -237.327 where: short stacking energy: -116.943 Base-Backbone interact. energy: -0.082 local terms energy: -117.485052 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -32.441 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: 259 Temperature: 1.150000 Total energy: -342.555705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.555705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.581138 (E_RNA) where: Base-Base interactions energy: -232.638 where: short stacking energy: -108.910 Base-Backbone interact. energy: -0.043 local terms energy: -109.900683 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -28.471 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: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -314.382682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.382682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.400589 (E_RNA) where: Base-Base interactions energy: -205.410 where: short stacking energy: -96.147 Base-Backbone interact. energy: -0.966 local terms energy: -108.024660 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -25.812 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: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -288.572782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.572782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.779787 (E_RNA) where: Base-Base interactions energy: -194.352 where: short stacking energy: -90.425 Base-Backbone interact. energy: -0.754 local terms energy: -93.673425 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -304.021129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.021129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.293765 (E_RNA) where: Base-Base interactions energy: -188.777 where: short stacking energy: -99.349 Base-Backbone interact. energy: -0.956 local terms energy: -114.560492 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -264.638409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.638409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.731342 (E_RNA) where: Base-Base interactions energy: -171.555 where: short stacking energy: -85.030 Base-Backbone interact. energy: -0.353 local terms energy: -92.823930 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -404.242902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.242902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.458269 (E_RNA) where: Base-Base interactions energy: -268.469 where: short stacking energy: -126.019 Base-Backbone interact. energy: -1.420 local terms energy: -134.569041 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -398.927274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.927274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.960836 (E_RNA) where: Base-Base interactions energy: -271.618 where: short stacking energy: -135.175 Base-Backbone interact. energy: -0.532 local terms energy: -126.811286 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -39.255 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: 260 Temperature: 1.000000 Total energy: -394.958269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.958269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.164630 (E_RNA) where: Base-Base interactions energy: -260.388 where: short stacking energy: -124.078 Base-Backbone interact. energy: -0.319 local terms energy: -134.457310 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -39.948 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: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -376.813722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.813722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.905032 (E_RNA) where: Base-Base interactions energy: -255.321 where: short stacking energy: -125.187 Base-Backbone interact. energy: -0.616 local terms energy: -120.968718 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -34.378 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: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -368.449458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.449458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.485851 (E_RNA) where: Base-Base interactions energy: -252.273 where: short stacking energy: -119.145 Base-Backbone interact. energy: -0.005 local terms energy: -116.207916 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -27.161 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: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -350.713862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.713862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.974053 (E_RNA) where: Base-Base interactions energy: -230.332 where: short stacking energy: -111.621 Base-Backbone interact. energy: -0.720 local terms energy: -119.922370 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -329.734687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.734687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.767203 (E_RNA) where: Base-Base interactions energy: -228.808 where: short stacking energy: -100.083 Base-Backbone interact. energy: -0.171 local terms energy: -100.788894 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -27.075 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: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -272.647806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.647806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.874214 (E_RNA) where: Base-Base interactions energy: -174.419 where: short stacking energy: -81.041 Base-Backbone interact. energy: -0.747 local terms energy: -97.708437 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -15.640 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: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -292.955558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.955558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.030456 (E_RNA) where: Base-Base interactions energy: -193.399 where: short stacking energy: -94.153 Base-Backbone interact. energy: -0.393 local terms energy: -99.239166 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -23.639 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: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -261.158047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.158047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.322393 (E_RNA) where: Base-Base interactions energy: -163.970 where: short stacking energy: -82.086 Base-Backbone interact. energy: -0.137 local terms energy: -97.215675 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -15.338 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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -408.537969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.537969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.572753 (E_RNA) where: Base-Base interactions energy: -268.879 where: short stacking energy: -131.787 Base-Backbone interact. energy: -0.479 local terms energy: -139.214900 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -41.977 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: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -405.243290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.243290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.409035 (E_RNA) where: Base-Base interactions energy: -271.840 where: short stacking energy: -127.454 Base-Backbone interact. energy: -0.097 local terms energy: -133.472372 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -392.181924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.181924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.437221 (E_RNA) where: Base-Base interactions energy: -264.422 where: short stacking energy: -124.291 Base-Backbone interact. energy: -0.069 local terms energy: -127.945865 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -388.835536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.835536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.889450 (E_RNA) where: Base-Base interactions energy: -264.404 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.601 local terms energy: -123.884655 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -33.139 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: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -342.683542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.683542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.864135 (E_RNA) where: Base-Base interactions energy: -233.539 where: short stacking energy: -103.015 Base-Backbone interact. energy: -0.672 local terms energy: -108.652757 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -369.583679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.583679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.639156 (E_RNA) where: Base-Base interactions energy: -237.205 where: short stacking energy: -110.604 Base-Backbone interact. energy: 0.703 local terms energy: -133.136762 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -35.919 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: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -318.919337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.919337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.977929 (E_RNA) where: Base-Base interactions energy: -215.037 where: short stacking energy: -106.690 Base-Backbone interact. energy: -0.066 local terms energy: -103.874715 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -25.270 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: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -303.214440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.214440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.519949 (E_RNA) where: Base-Base interactions energy: -195.062 where: short stacking energy: -96.740 Base-Backbone interact. energy: -0.278 local terms energy: -108.179633 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -274.823509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.823509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.281135 (E_RNA) where: Base-Base interactions energy: -173.723 where: short stacking energy: -96.238 Base-Backbone interact. energy: -0.727 local terms energy: -100.830470 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -24.292 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: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -239.956968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.956968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.384741 (E_RNA) where: Base-Base interactions energy: -153.775 where: short stacking energy: -70.417 Base-Backbone interact. energy: 0.168 local terms energy: -86.777668 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -12.425 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -403.034920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.034920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.132746 (E_RNA) where: Base-Base interactions energy: -262.529 where: short stacking energy: -130.185 Base-Backbone interact. energy: -0.101 local terms energy: -140.502838 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -37.368 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: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -402.728267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.728267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.747927 (E_RNA) where: Base-Base interactions energy: -270.100 where: short stacking energy: -127.586 Base-Backbone interact. energy: -1.578 local terms energy: -131.070168 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -42.057 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: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -388.971174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.971174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.028124 (E_RNA) where: Base-Base interactions energy: -258.082 where: short stacking energy: -112.257 Base-Backbone interact. energy: -0.125 local terms energy: -130.821970 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -388.191140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.191140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.220085 (E_RNA) where: Base-Base interactions energy: -255.574 where: short stacking energy: -127.205 Base-Backbone interact. energy: -0.014 local terms energy: -132.632119 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -40.543 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: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -359.176423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.176423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.188303 (E_RNA) where: Base-Base interactions energy: -239.890 where: short stacking energy: -116.176 Base-Backbone interact. energy: 0.304 local terms energy: -119.602879 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -32.491 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: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -349.188860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.188860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.241389 (E_RNA) where: Base-Base interactions energy: -223.108 where: short stacking energy: -108.360 Base-Backbone interact. energy: -0.822 local terms energy: -125.311454 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -289.124429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.124429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.137137 (E_RNA) where: Base-Base interactions energy: -198.435 where: short stacking energy: -100.506 Base-Backbone interact. energy: -0.223 local terms energy: -90.479666 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -22.035 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: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -278.575174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.575174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.837137 (E_RNA) where: Base-Base interactions energy: -177.540 where: short stacking energy: -95.799 Base-Backbone interact. energy: -0.043 local terms energy: -101.254208 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -20.332 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: 262 Temperature: 1.300000 Total energy: -267.964343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.964343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.369447 (E_RNA) where: Base-Base interactions energy: -162.555 where: short stacking energy: -92.751 Base-Backbone interact. energy: -1.275 local terms energy: -104.539820 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -260.549480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.549480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.549480 (E_RNA) where: Base-Base interactions energy: -176.448 where: short stacking energy: -74.352 Base-Backbone interact. energy: 3.057 local terms energy: -87.157969 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -12.299 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: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -405.655916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.655916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.667165 (E_RNA) where: Base-Base interactions energy: -269.121 where: short stacking energy: -135.442 Base-Backbone interact. energy: -0.002 local terms energy: -136.544093 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -405.929149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.929149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.000834 (E_RNA) where: Base-Base interactions energy: -272.417 where: short stacking energy: -127.414 Base-Backbone interact. energy: -0.270 local terms energy: -133.313926 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -40.761 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: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -388.144211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.144211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.155020 (E_RNA) where: Base-Base interactions energy: -257.662 where: short stacking energy: -126.377 Base-Backbone interact. energy: -0.001 local terms energy: -130.492422 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -37.761 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: 263 Temperature: 1.050000 Total energy: -353.299506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.299506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.366366 (E_RNA) where: Base-Base interactions energy: -234.551 where: short stacking energy: -116.656 Base-Backbone interact. energy: -0.189 local terms energy: -118.626839 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -33.353 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: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -385.793903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.793903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.849325 (E_RNA) where: Base-Base interactions energy: -261.835 where: short stacking energy: -125.116 Base-Backbone interact. energy: -0.657 local terms energy: -123.356744 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -33.113 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: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -349.012568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.012568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.041965 (E_RNA) where: Base-Base interactions energy: -237.343 where: short stacking energy: -111.457 Base-Backbone interact. energy: -1.052 local terms energy: -110.646785 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -35.540 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: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -285.708759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.708759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.814986 (E_RNA) where: Base-Base interactions energy: -184.012 where: short stacking energy: -96.510 Base-Backbone interact. energy: -0.102 local terms energy: -101.701266 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -306.865548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.865548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.194794 (E_RNA) where: Base-Base interactions energy: -204.530 where: short stacking energy: -103.554 Base-Backbone interact. energy: -0.312 local terms energy: -102.353227 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -30.102 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: 263 Temperature: 1.300000 Total energy: -294.729360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.729360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.871491 (E_RNA) where: Base-Base interactions energy: -188.074 where: short stacking energy: -83.613 Base-Backbone interact. energy: -1.150 local terms energy: -105.648055 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -19.030 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: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -282.879961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.879961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.282244 (E_RNA) where: Base-Base interactions energy: -191.151 where: short stacking energy: -97.747 Base-Backbone interact. energy: -0.203 local terms energy: -91.928672 where: bonds (distance) C4'-P energy: -11.364 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -405.863630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.863630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.939940 (E_RNA) where: Base-Base interactions energy: -274.220 where: short stacking energy: -130.625 Base-Backbone interact. energy: -0.163 local terms energy: -131.556991 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -36.974 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: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -412.789989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.789989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.789989 (E_RNA) where: Base-Base interactions energy: -274.452 where: short stacking energy: -125.450 Base-Backbone interact. energy: -0.868 local terms energy: -137.470566 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.000 (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: 264 Temperature: 1.000000 Total energy: -396.061366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.061366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.185270 (E_RNA) where: Base-Base interactions energy: -271.090 where: short stacking energy: -131.877 Base-Backbone interact. energy: -0.042 local terms energy: -125.053722 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -356.274161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.274161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.296624 (E_RNA) where: Base-Base interactions energy: -237.079 where: short stacking energy: -117.495 Base-Backbone interact. energy: -0.019 local terms energy: -119.198525 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -31.215 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: 264 Temperature: 1.100000 Total energy: -363.094576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.094576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.237789 (E_RNA) where: Base-Base interactions energy: -245.941 where: short stacking energy: -127.557 Base-Backbone interact. energy: -0.074 local terms energy: -117.223367 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -35.962 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: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -345.927649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.927649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.973673 (E_RNA) where: Base-Base interactions energy: -234.127 where: short stacking energy: -107.002 Base-Backbone interact. energy: -0.041 local terms energy: -111.804933 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -28.672 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: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -336.732593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.732593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.917024 (E_RNA) where: Base-Base interactions energy: -225.199 where: short stacking energy: -106.150 Base-Backbone interact. energy: -0.136 local terms energy: -111.582646 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -28.218 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: 264 Temperature: 1.250000 Total energy: -291.182234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.182234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.482759 (E_RNA) where: Base-Base interactions energy: -185.359 where: short stacking energy: -96.831 Base-Backbone interact. energy: -0.874 local terms energy: -105.249575 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -295.134218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.134218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.196187 (E_RNA) where: Base-Base interactions energy: -194.022 where: short stacking energy: -95.659 Base-Backbone interact. energy: -1.024 local terms energy: -100.149429 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -25.456 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: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -265.620194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.620194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.805559 (E_RNA) where: Base-Base interactions energy: -168.195 where: short stacking energy: -86.449 Base-Backbone interact. energy: -0.673 local terms energy: -96.937368 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -19.160 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: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -408.580264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.580264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.804518 (E_RNA) where: Base-Base interactions energy: -273.793 where: short stacking energy: -137.111 Base-Backbone interact. energy: -0.616 local terms energy: -134.396312 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -384.855072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.855072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.910749 (E_RNA) where: Base-Base interactions energy: -253.688 where: short stacking energy: -122.451 Base-Backbone interact. energy: -0.577 local terms energy: -130.645881 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -35.398 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: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -381.350597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.350597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.413622 (E_RNA) where: Base-Base interactions energy: -261.021 where: short stacking energy: -127.066 Base-Backbone interact. energy: -0.941 local terms energy: -119.451783 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -371.484681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.484681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.490584 (E_RNA) where: Base-Base interactions energy: -251.994 where: short stacking energy: -124.877 Base-Backbone interact. energy: -0.828 local terms energy: -118.668746 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -372.481920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.481920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.713541 (E_RNA) where: Base-Base interactions energy: -253.583 where: short stacking energy: -119.290 Base-Backbone interact. energy: -0.697 local terms energy: -118.433701 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -38.139 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: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -362.437901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.437901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.648959 (E_RNA) where: Base-Base interactions energy: -245.901 where: short stacking energy: -110.578 Base-Backbone interact. energy: -0.658 local terms energy: -116.090229 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -327.809111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.809111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.982140 (E_RNA) where: Base-Base interactions energy: -215.912 where: short stacking energy: -105.216 Base-Backbone interact. energy: 1.691 local terms energy: -113.760751 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -29.036 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: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -325.351104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.351104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.774860 (E_RNA) where: Base-Base interactions energy: -213.556 where: short stacking energy: -106.217 Base-Backbone interact. energy: 1.218 local terms energy: -113.436590 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -265.760214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.760214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.760214 (E_RNA) where: Base-Base interactions energy: -170.327 where: short stacking energy: -88.453 Base-Backbone interact. energy: -1.878 local terms energy: -93.555514 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 0.000 (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: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -264.911435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.911435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.079820 (E_RNA) where: Base-Base interactions energy: -167.915 where: short stacking energy: -72.884 Base-Backbone interact. energy: -0.737 local terms energy: -96.427272 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -18.439 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: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -409.716099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.716099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.820194 (E_RNA) where: Base-Base interactions energy: -271.988 where: short stacking energy: -124.545 Base-Backbone interact. energy: -2.929 local terms energy: -134.903547 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -397.918299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.918299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.030702 (E_RNA) where: Base-Base interactions energy: -266.239 where: short stacking energy: -131.818 Base-Backbone interact. energy: -0.281 local terms energy: -131.511006 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -385.089328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.089328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.116203 (E_RNA) where: Base-Base interactions energy: -257.662 where: short stacking energy: -120.784 Base-Backbone interact. energy: -0.338 local terms energy: -127.115982 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -37.345 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: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -354.342928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.342928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.405904 (E_RNA) where: Base-Base interactions energy: -237.846 where: short stacking energy: -113.549 Base-Backbone interact. energy: -0.041 local terms energy: -116.518442 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -30.852 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: 266 Temperature: 1.100000 Total energy: -367.503156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.503156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.552202 (E_RNA) where: Base-Base interactions energy: -260.066 where: short stacking energy: -117.842 Base-Backbone interact. energy: -0.377 local terms energy: -107.109439 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -38.396 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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -352.291546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.291546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.428064 (E_RNA) where: Base-Base interactions energy: -223.106 where: short stacking energy: -101.100 Base-Backbone interact. energy: -0.004 local terms energy: -129.318467 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -35.353 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: 266 Temperature: 1.200000 Total energy: -334.735226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.735226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.798685 (E_RNA) where: Base-Base interactions energy: -221.201 where: short stacking energy: -101.685 Base-Backbone interact. energy: -0.543 local terms energy: -113.054958 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -30.069 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: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -302.310593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.310593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.447464 (E_RNA) where: Base-Base interactions energy: -197.166 where: short stacking energy: -101.013 Base-Backbone interact. energy: -0.962 local terms energy: -104.318931 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -272.800941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.800941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.834349 (E_RNA) where: Base-Base interactions energy: -175.493 where: short stacking energy: -90.221 Base-Backbone interact. energy: 0.481 local terms energy: -97.822453 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -264.870825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.870825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.870825 (E_RNA) where: Base-Base interactions energy: -175.106 where: short stacking energy: -81.864 Base-Backbone interact. energy: -0.472 local terms energy: -89.293166 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 0.000 (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: 267 Temperature: 0.900000 Total energy: -409.550111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.550111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.559785 (E_RNA) where: Base-Base interactions energy: -269.328 where: short stacking energy: -130.123 Base-Backbone interact. energy: -0.174 local terms energy: -140.057693 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -40.062 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: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -404.425785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.425785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.460608 (E_RNA) where: Base-Base interactions energy: -273.995 where: short stacking energy: -133.594 Base-Backbone interact. energy: -1.441 local terms energy: -129.025237 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -37.193 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: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -393.175443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.175443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.244720 (E_RNA) where: Base-Base interactions energy: -269.471 where: short stacking energy: -128.471 Base-Backbone interact. energy: -0.001 local terms energy: -123.773507 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -37.401 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: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -374.446169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.446169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.511566 (E_RNA) where: Base-Base interactions energy: -258.959 where: short stacking energy: -122.177 Base-Backbone interact. energy: 0.228 local terms energy: -115.780650 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -37.460 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: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -345.239627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.239627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.426039 (E_RNA) where: Base-Base interactions energy: -224.115 where: short stacking energy: -109.817 Base-Backbone interact. energy: 0.361 local terms energy: -121.671853 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -30.819 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: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -327.103247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.103247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.212024 (E_RNA) where: Base-Base interactions energy: -206.461 where: short stacking energy: -106.175 Base-Backbone interact. energy: -1.467 local terms energy: -119.283780 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -28.879 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: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -321.325245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.325245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.510669 (E_RNA) where: Base-Base interactions energy: -208.740 where: short stacking energy: -111.582 Base-Backbone interact. energy: -0.563 local terms energy: -112.207754 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -32.404 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: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -273.532706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.532706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.579680 (E_RNA) where: Base-Base interactions energy: -173.887 where: short stacking energy: -95.325 Base-Backbone interact. energy: -0.415 local terms energy: -99.277193 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -296.700932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.700932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.817543 (E_RNA) where: Base-Base interactions energy: -191.168 where: short stacking energy: -89.226 Base-Backbone interact. energy: -0.359 local terms energy: -105.290525 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -267.879340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.879340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.095984 (E_RNA) where: Base-Base interactions energy: -163.657 where: short stacking energy: -77.100 Base-Backbone interact. energy: -0.519 local terms energy: -103.919457 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -407.063807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.063807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.105584 (E_RNA) where: Base-Base interactions energy: -279.474 where: short stacking energy: -130.328 Base-Backbone interact. energy: -1.743 local terms energy: -125.888729 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -35.240 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: 268 Temperature: 0.950000 Total energy: -403.025262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.025262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.026001 (E_RNA) where: Base-Base interactions energy: -268.512 where: short stacking energy: -128.072 Base-Backbone interact. energy: -0.148 local terms energy: -134.365983 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -39.225 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: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -393.809274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.809274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.811474 (E_RNA) where: Base-Base interactions energy: -260.508 where: short stacking energy: -123.540 Base-Backbone interact. energy: -0.009 local terms energy: -133.294574 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -38.344 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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -368.707194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.707194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.985418 (E_RNA) where: Base-Base interactions energy: -247.207 where: short stacking energy: -107.539 Base-Backbone interact. energy: -0.309 local terms energy: -121.469628 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -337.043156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.043156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.107770 (E_RNA) where: Base-Base interactions energy: -223.687 where: short stacking energy: -102.767 Base-Backbone interact. energy: -0.047 local terms energy: -113.373721 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -32.591 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: 268 Temperature: 1.150000 Total energy: -380.102927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.102927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.102927 (E_RNA) where: Base-Base interactions energy: -254.839 where: short stacking energy: -118.473 Base-Backbone interact. energy: -0.993 local terms energy: -124.271566 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.000 (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: 268 Temperature: 1.200000 Total energy: -303.355926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.355926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.805549 (E_RNA) where: Base-Base interactions energy: -202.656 where: short stacking energy: -101.267 Base-Backbone interact. energy: -0.175 local terms energy: -100.974006 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -24.629 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: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -263.269509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.269509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.575300 (E_RNA) where: Base-Base interactions energy: -169.122 where: short stacking energy: -81.348 Base-Backbone interact. energy: -0.964 local terms energy: -93.489535 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -16.117 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -304.232217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.232217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.275240 (E_RNA) where: Base-Base interactions energy: -205.393 where: short stacking energy: -105.284 Base-Backbone interact. energy: -0.140 local terms energy: -98.741516 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -30.003 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: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -281.438685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.438685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.476060 (E_RNA) where: Base-Base interactions energy: -194.664 where: short stacking energy: -92.083 Base-Backbone interact. energy: -0.638 local terms energy: -86.174033 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -18.085 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: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -404.451352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.451352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.476065 (E_RNA) where: Base-Base interactions energy: -265.342 where: short stacking energy: -121.708 Base-Backbone interact. energy: -1.541 local terms energy: -137.592384 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -37.205 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -396.986953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.986953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.009279 (E_RNA) where: Base-Base interactions energy: -267.755 where: short stacking energy: -127.481 Base-Backbone interact. energy: -0.211 local terms energy: -129.043172 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -38.427 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: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -391.113449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.113449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.144350 (E_RNA) where: Base-Base interactions energy: -263.995 where: short stacking energy: -119.129 Base-Backbone interact. energy: -3.063 local terms energy: -124.086432 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -35.778 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: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -367.478471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.478471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.643053 (E_RNA) where: Base-Base interactions energy: -241.413 where: short stacking energy: -111.354 Base-Backbone interact. energy: -0.280 local terms energy: -125.949951 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -371.798258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.798258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.836683 (E_RNA) where: Base-Base interactions energy: -242.936 where: short stacking energy: -124.734 Base-Backbone interact. energy: -0.001 local terms energy: -128.899602 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -40.645 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: 269 Temperature: 1.150000 Total energy: -358.303705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.303705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.488571 (E_RNA) where: Base-Base interactions energy: -240.599 where: short stacking energy: -115.776 Base-Backbone interact. energy: -0.103 local terms energy: -117.786574 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -286.843966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.843966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.999028 (E_RNA) where: Base-Base interactions energy: -190.212 where: short stacking energy: -91.819 Base-Backbone interact. energy: 0.272 local terms energy: -97.059499 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -19.810 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -308.859670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.859670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.859670 (E_RNA) where: Base-Base interactions energy: -202.444 where: short stacking energy: -96.441 Base-Backbone interact. energy: -0.711 local terms energy: -105.704681 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -27.993 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: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -267.677850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.677850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.693058 (E_RNA) where: Base-Base interactions energy: -165.690 where: short stacking energy: -74.687 Base-Backbone interact. energy: -0.709 local terms energy: -101.293751 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -16.478 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: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -254.567335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.567335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.838131 (E_RNA) where: Base-Base interactions energy: -162.903 where: short stacking energy: -69.936 Base-Backbone interact. energy: -0.459 local terms energy: -91.475875 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -11.314 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: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -408.300075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.300075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.308459 (E_RNA) where: Base-Base interactions energy: -274.934 where: short stacking energy: -135.576 Base-Backbone interact. energy: -0.296 local terms energy: -133.077700 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -38.731 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: 270 Temperature: 0.950000 Total energy: -402.894756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.894756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.953344 (E_RNA) where: Base-Base interactions energy: -272.182 where: short stacking energy: -131.706 Base-Backbone interact. energy: -0.041 local terms energy: -130.730173 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -39.286 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: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -391.958303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.958303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.029828 (E_RNA) where: Base-Base interactions energy: -270.317 where: short stacking energy: -130.326 Base-Backbone interact. energy: -0.190 local terms energy: -121.522193 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -380.091522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.091522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.321075 (E_RNA) where: Base-Base interactions energy: -258.504 where: short stacking energy: -122.829 Base-Backbone interact. energy: -0.797 local terms energy: -121.019844 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -36.694 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: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -348.533791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.533791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.888449 (E_RNA) where: Base-Base interactions energy: -241.836 where: short stacking energy: -117.189 Base-Backbone interact. energy: -0.220 local terms energy: -106.831864 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -331.941244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.941244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.132120 (E_RNA) where: Base-Base interactions energy: -220.565 where: short stacking energy: -102.269 Base-Backbone interact. energy: -0.558 local terms energy: -111.008497 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -33.106 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: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -285.649019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.649019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.670954 (E_RNA) where: Base-Base interactions energy: -186.186 where: short stacking energy: -91.732 Base-Backbone interact. energy: 1.698 local terms energy: -101.182890 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -19.456 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: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -289.707065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.707065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.808692 (E_RNA) where: Base-Base interactions energy: -188.764 where: short stacking energy: -98.755 Base-Backbone interact. energy: -0.336 local terms energy: -100.708664 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -29.023 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: 270 Temperature: 1.300000 Total energy: -275.995720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.995720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.277564 (E_RNA) where: Base-Base interactions energy: -173.784 where: short stacking energy: -88.041 Base-Backbone interact. energy: -0.048 local terms energy: -102.445509 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -23.280 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: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -254.756560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.756560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.821102 (E_RNA) where: Base-Base interactions energy: -167.887 where: short stacking energy: -79.334 Base-Backbone interact. energy: -0.680 local terms energy: -86.254043 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -17.210 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: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -402.911780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.911780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.965571 (E_RNA) where: Base-Base interactions energy: -275.912 where: short stacking energy: -126.130 Base-Backbone interact. energy: -0.014 local terms energy: -127.039756 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -38.008 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: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -398.249134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.249134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.382897 (E_RNA) where: Base-Base interactions energy: -267.471 where: short stacking energy: -119.076 Base-Backbone interact. energy: -1.387 local terms energy: -129.524979 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -394.150894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.150894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.340840 (E_RNA) where: Base-Base interactions energy: -263.876 where: short stacking energy: -121.895 Base-Backbone interact. energy: -0.003 local terms energy: -130.462047 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -383.639142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.639142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.693779 (E_RNA) where: Base-Base interactions energy: -263.984 where: short stacking energy: -122.429 Base-Backbone interact. energy: -0.323 local terms energy: -119.386337 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -339.236674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.236674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.328061 (E_RNA) where: Base-Base interactions energy: -224.121 where: short stacking energy: -100.364 Base-Backbone interact. energy: -1.271 local terms energy: -113.936677 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -28.448 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: 271 Temperature: 1.150000 Total energy: -334.824176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.824176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.937250 (E_RNA) where: Base-Base interactions energy: -218.063 where: short stacking energy: -111.939 Base-Backbone interact. energy: -0.005 local terms energy: -116.869125 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -304.199668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.199668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.199668 (E_RNA) where: Base-Base interactions energy: -201.761 where: short stacking energy: -106.005 Base-Backbone interact. energy: 0.813 local terms energy: -103.251938 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: -0.000 (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: 271 Temperature: 1.250000 Total energy: -303.851745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.851745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.333309 (E_RNA) where: Base-Base interactions energy: -195.654 where: short stacking energy: -99.826 Base-Backbone interact. energy: -1.674 local terms energy: -107.005741 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -330.857187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.857187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.059784 (E_RNA) where: Base-Base interactions energy: -223.896 where: short stacking energy: -99.699 Base-Backbone interact. energy: -0.527 local terms energy: -106.636427 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -25.637 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: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -262.816222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.816222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.848151 (E_RNA) where: Base-Base interactions energy: -183.344 where: short stacking energy: -80.904 Base-Backbone interact. energy: -0.460 local terms energy: -79.044651 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -17.025 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: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -399.383251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.383251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.522625 (E_RNA) where: Base-Base interactions energy: -266.934 where: short stacking energy: -129.813 Base-Backbone interact. energy: -0.097 local terms energy: -132.491307 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -35.718 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: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -384.744064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.744064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.996853 (E_RNA) where: Base-Base interactions energy: -263.229 where: short stacking energy: -118.558 Base-Backbone interact. energy: -1.044 local terms energy: -120.724039 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -386.926191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.926191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.071564 (E_RNA) where: Base-Base interactions energy: -262.137 where: short stacking energy: -125.557 Base-Backbone interact. energy: -0.028 local terms energy: -124.906729 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -390.291121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.291121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.330786 (E_RNA) where: Base-Base interactions energy: -258.863 where: short stacking energy: -124.063 Base-Backbone interact. energy: -0.588 local terms energy: -130.879873 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -33.991 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: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -349.605764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.605764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.617208 (E_RNA) where: Base-Base interactions energy: -226.864 where: short stacking energy: -101.866 Base-Backbone interact. energy: -0.101 local terms energy: -122.651980 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -32.592 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: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -337.173832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.173832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.315644 (E_RNA) where: Base-Base interactions energy: -220.646 where: short stacking energy: -102.698 Base-Backbone interact. energy: -0.278 local terms energy: -116.392131 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -26.240 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: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -297.111174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.111174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.164788 (E_RNA) where: Base-Base interactions energy: -198.954 where: short stacking energy: -95.871 Base-Backbone interact. energy: 0.394 local terms energy: -98.604736 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -279.744204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.744204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.801062 (E_RNA) where: Base-Base interactions energy: -189.213 where: short stacking energy: -85.992 Base-Backbone interact. energy: -1.311 local terms energy: -89.276845 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -19.702 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: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -319.977650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.977650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.023256 (E_RNA) where: Base-Base interactions energy: -219.450 where: short stacking energy: -99.119 Base-Backbone interact. energy: -0.981 local terms energy: -99.592431 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -26.834 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: 272 Temperature: 1.350000 Total energy: -256.546526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.546526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.773841 (E_RNA) where: Base-Base interactions energy: -167.723 where: short stacking energy: -74.842 Base-Backbone interact. energy: -0.144 local terms energy: -88.906775 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -407.139490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.139490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.195883 (E_RNA) where: Base-Base interactions energy: -269.770 where: short stacking energy: -130.759 Base-Backbone interact. energy: -0.083 local terms energy: -137.343059 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -38.166 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: 273 Temperature: 0.950000 Total energy: -398.303544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.303544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.331635 (E_RNA) where: Base-Base interactions energy: -267.870 where: short stacking energy: -128.265 Base-Backbone interact. energy: -0.499 local terms energy: -129.961822 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -35.318 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: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -401.768247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.768247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.796758 (E_RNA) where: Base-Base interactions energy: -272.923 where: short stacking energy: -132.711 Base-Backbone interact. energy: -2.019 local terms energy: -126.854900 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -390.090326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.090326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.143705 (E_RNA) where: Base-Base interactions energy: -264.480 where: short stacking energy: -130.900 Base-Backbone interact. energy: -0.649 local terms energy: -125.014582 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -39.074 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: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -371.726899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.726899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.760483 (E_RNA) where: Base-Base interactions energy: -245.345 where: short stacking energy: -121.721 Base-Backbone interact. energy: -0.057 local terms energy: -126.357992 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -32.773 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: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -322.532970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.532970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.735827 (E_RNA) where: Base-Base interactions energy: -214.856 where: short stacking energy: -107.039 Base-Backbone interact. energy: -0.351 local terms energy: -107.528871 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -318.634879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.634879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.813543 (E_RNA) where: Base-Base interactions energy: -216.349 where: short stacking energy: -103.819 Base-Backbone interact. energy: -0.097 local terms energy: -102.367386 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -30.191 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: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -330.069075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.069075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.223471 (E_RNA) where: Base-Base interactions energy: -215.770 where: short stacking energy: -98.009 Base-Backbone interact. energy: -0.434 local terms energy: -114.019635 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -26.360 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: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -309.218976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.218976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.491313 (E_RNA) where: Base-Base interactions energy: -204.093 where: short stacking energy: -87.414 Base-Backbone interact. energy: -0.253 local terms energy: -105.144998 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -247.406713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.406713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.521371 (E_RNA) where: Base-Base interactions energy: -160.115 where: short stacking energy: -70.961 Base-Backbone interact. energy: 0.032 local terms energy: -87.438524 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -14.773 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: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -403.389228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.389228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.447446 (E_RNA) where: Base-Base interactions energy: -274.374 where: short stacking energy: -133.267 Base-Backbone interact. energy: -0.482 local terms energy: -128.591284 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -39.693 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: 274 Temperature: 0.950000 Total energy: -403.172404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.172404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.187124 (E_RNA) where: Base-Base interactions energy: -269.217 where: short stacking energy: -138.561 Base-Backbone interact. energy: -0.194 local terms energy: -133.776021 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -39.407 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: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -392.501475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.501475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.602852 (E_RNA) where: Base-Base interactions energy: -265.577 where: short stacking energy: -121.093 Base-Backbone interact. energy: -0.068 local terms energy: -126.958324 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -388.521288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.521288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.544619 (E_RNA) where: Base-Base interactions energy: -267.296 where: short stacking energy: -125.699 Base-Backbone interact. energy: -0.608 local terms energy: -120.641357 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -36.548 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: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -337.580986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.580986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.655720 (E_RNA) where: Base-Base interactions energy: -222.456 where: short stacking energy: -96.144 Base-Backbone interact. energy: 0.227 local terms energy: -115.426048 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -22.895 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: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -342.094401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.094401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.134001 (E_RNA) where: Base-Base interactions energy: -234.473 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.135 local terms energy: -107.525669 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -33.474 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: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -311.086703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.086703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.118498 (E_RNA) where: Base-Base interactions energy: -209.496 where: short stacking energy: -96.741 Base-Backbone interact. energy: -2.491 local terms energy: -99.131356 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -24.901 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: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -308.926868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.926868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.011182 (E_RNA) where: Base-Base interactions energy: -196.824 where: short stacking energy: -95.046 Base-Backbone interact. energy: -0.021 local terms energy: -112.166621 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -27.522 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: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -302.261405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.261405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.298998 (E_RNA) where: Base-Base interactions energy: -200.149 where: short stacking energy: -86.154 Base-Backbone interact. energy: -0.530 local terms energy: -101.619754 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -21.355 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: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -263.036592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.036592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.085341 (E_RNA) where: Base-Base interactions energy: -163.155 where: short stacking energy: -79.596 Base-Backbone interact. energy: -0.052 local terms energy: -99.878168 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -23.059 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: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -402.853095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.853095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.166005 (E_RNA) where: Base-Base interactions energy: -270.484 where: short stacking energy: -130.533 Base-Backbone interact. energy: -0.670 local terms energy: -132.012921 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -35.516 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: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -402.146552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.146552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.151430 (E_RNA) where: Base-Base interactions energy: -275.725 where: short stacking energy: -129.962 Base-Backbone interact. energy: -1.963 local terms energy: -124.464072 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -36.048 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: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -386.864220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.864220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.890267 (E_RNA) where: Base-Base interactions energy: -261.053 where: short stacking energy: -129.990 Base-Backbone interact. energy: -0.346 local terms energy: -125.491105 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -38.347 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: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -388.606106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.606106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.727997 (E_RNA) where: Base-Base interactions energy: -255.486 where: short stacking energy: -126.355 Base-Backbone interact. energy: -0.063 local terms energy: -133.178948 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -38.637 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: 275 Temperature: 1.100000 Total energy: -369.457036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.457036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.586970 (E_RNA) where: Base-Base interactions energy: -246.130 where: short stacking energy: -127.563 Base-Backbone interact. energy: -0.258 local terms energy: -123.198787 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -33.272 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: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -367.549257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.549257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.625860 (E_RNA) where: Base-Base interactions energy: -245.518 where: short stacking energy: -120.873 Base-Backbone interact. energy: -0.125 local terms energy: -121.983098 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -36.084 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: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -321.102519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.102519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.198690 (E_RNA) where: Base-Base interactions energy: -213.628 where: short stacking energy: -106.694 Base-Backbone interact. energy: -1.287 local terms energy: -106.284070 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -29.740 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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -313.475376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.475376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.659397 (E_RNA) where: Base-Base interactions energy: -195.287 where: short stacking energy: -90.694 Base-Backbone interact. energy: -1.463 local terms energy: -116.908838 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -23.116 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -258.987314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.987314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.224883 (E_RNA) where: Base-Base interactions energy: -169.865 where: short stacking energy: -84.400 Base-Backbone interact. energy: -0.493 local terms energy: -88.866424 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -251.990158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.990158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.120519 (E_RNA) where: Base-Base interactions energy: -164.782 where: short stacking energy: -79.226 Base-Backbone interact. energy: -0.197 local terms energy: -87.142091 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -14.865 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: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -408.477472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.477472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.477472 (E_RNA) where: Base-Base interactions energy: -271.436 where: short stacking energy: -121.445 Base-Backbone interact. energy: -0.700 local terms energy: -136.341569 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.000 (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: 276 Temperature: 0.950000 Total energy: -406.338289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.338289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.357713 (E_RNA) where: Base-Base interactions energy: -266.438 where: short stacking energy: -124.957 Base-Backbone interact. energy: -0.476 local terms energy: -139.444250 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -385.383795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.383795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.501749 (E_RNA) where: Base-Base interactions energy: -258.819 where: short stacking energy: -119.938 Base-Backbone interact. energy: -0.156 local terms energy: -126.526452 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -398.226060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.226060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.373439 (E_RNA) where: Base-Base interactions energy: -269.537 where: short stacking energy: -137.521 Base-Backbone interact. energy: -0.176 local terms energy: -128.660905 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -35.861 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: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -335.990891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.990891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.097239 (E_RNA) where: Base-Base interactions energy: -229.224 where: short stacking energy: -117.121 Base-Backbone interact. energy: 1.606 local terms energy: -108.478973 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -347.427807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.427807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.494864 (E_RNA) where: Base-Base interactions energy: -234.355 where: short stacking energy: -105.396 Base-Backbone interact. energy: -0.618 local terms energy: -112.522030 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -26.431 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: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -316.133662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.133662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.283668 (E_RNA) where: Base-Base interactions energy: -209.770 where: short stacking energy: -95.406 Base-Backbone interact. energy: -0.426 local terms energy: -106.087508 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -22.639 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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -303.209437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.209437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.290648 (E_RNA) where: Base-Base interactions energy: -189.763 where: short stacking energy: -84.224 Base-Backbone interact. energy: -0.525 local terms energy: -113.002712 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -18.274 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: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -263.734116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.734116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.805697 (E_RNA) where: Base-Base interactions energy: -183.713 where: short stacking energy: -73.499 Base-Backbone interact. energy: 0.144 local terms energy: -80.236044 where: bonds (distance) C4'-P energy: -9.146 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -12.091 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: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -256.352365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.352365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.546165 (E_RNA) where: Base-Base interactions energy: -169.688 where: short stacking energy: -75.690 Base-Backbone interact. energy: 1.828 local terms energy: -88.686060 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -11.743 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: 277 Temperature: 0.900000 Total energy: -411.429394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.429394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.461522 (E_RNA) where: Base-Base interactions energy: -271.874 where: short stacking energy: -135.958 Base-Backbone interact. energy: -0.066 local terms energy: -139.521951 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -38.063 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: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -401.205280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.205280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.339470 (E_RNA) where: Base-Base interactions energy: -268.339 where: short stacking energy: -136.420 Base-Backbone interact. energy: -0.001 local terms energy: -133.000195 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -398.002352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.002352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.002352 (E_RNA) where: Base-Base interactions energy: -269.385 where: short stacking energy: -135.668 Base-Backbone interact. energy: -0.035 local terms energy: -128.582107 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: -0.000 (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: 277 Temperature: 1.050000 Total energy: -381.655355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.655355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.808184 (E_RNA) where: Base-Base interactions energy: -252.484 where: short stacking energy: -122.708 Base-Backbone interact. energy: -0.324 local terms energy: -129.000848 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -38.190 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: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -373.643047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.643047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.700502 (E_RNA) where: Base-Base interactions energy: -263.333 where: short stacking energy: -107.840 Base-Backbone interact. energy: -0.905 local terms energy: -109.461884 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -31.561 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: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -338.233585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.233585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.432429 (E_RNA) where: Base-Base interactions energy: -223.397 where: short stacking energy: -118.622 Base-Backbone interact. energy: -0.292 local terms energy: -114.743328 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -30.996 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: 277 Temperature: 1.200000 Total energy: -309.376988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.376988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.406193 (E_RNA) where: Base-Base interactions energy: -202.358 where: short stacking energy: -96.764 Base-Backbone interact. energy: -0.218 local terms energy: -106.829696 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -24.468 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: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -299.558808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.558808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.733617 (E_RNA) where: Base-Base interactions energy: -195.847 where: short stacking energy: -82.047 Base-Backbone interact. energy: -0.175 local terms energy: -103.711639 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -271.151981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.151981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.376169 (E_RNA) where: Base-Base interactions energy: -171.889 where: short stacking energy: -84.767 Base-Backbone interact. energy: -0.618 local terms energy: -98.868818 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -274.526014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.526014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.583577 (E_RNA) where: Base-Base interactions energy: -181.432 where: short stacking energy: -79.313 Base-Backbone interact. energy: -0.907 local terms energy: -92.244070 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -21.072 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: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -410.631803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.631803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.632535 (E_RNA) where: Base-Base interactions energy: -283.476 where: short stacking energy: -138.719 Base-Backbone interact. energy: -0.095 local terms energy: -127.061770 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -36.958 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: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -401.458150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.458150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.458150 (E_RNA) where: Base-Base interactions energy: -268.418 where: short stacking energy: -129.789 Base-Backbone interact. energy: -0.892 local terms energy: -132.148189 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -34.623 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: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -402.758745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.758745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.787514 (E_RNA) where: Base-Base interactions energy: -271.577 where: short stacking energy: -139.566 Base-Backbone interact. energy: -0.003 local terms energy: -131.207142 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -38.522 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: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -392.508301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.508301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.584050 (E_RNA) where: Base-Base interactions energy: -263.318 where: short stacking energy: -127.461 Base-Backbone interact. energy: -0.173 local terms energy: -129.093720 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -387.713782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.713782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.807609 (E_RNA) where: Base-Base interactions energy: -265.479 where: short stacking energy: -134.448 Base-Backbone interact. energy: -0.395 local terms energy: -121.933302 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -37.550 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: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -313.767360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.767360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.783312 (E_RNA) where: Base-Base interactions energy: -216.433 where: short stacking energy: -103.395 Base-Backbone interact. energy: -0.275 local terms energy: -97.075516 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -20.649 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: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -318.455733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.455733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.582429 (E_RNA) where: Base-Base interactions energy: -207.386 where: short stacking energy: -106.659 Base-Backbone interact. energy: -0.686 local terms energy: -110.510971 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -26.806 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: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -320.070416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.070416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.301118 (E_RNA) where: Base-Base interactions energy: -211.179 where: short stacking energy: -106.514 Base-Backbone interact. energy: -0.384 local terms energy: -108.737532 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -22.683 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: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -266.232560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.232560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.444371 (E_RNA) where: Base-Base interactions energy: -174.850 where: short stacking energy: -89.323 Base-Backbone interact. energy: -0.408 local terms energy: -91.186516 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -265.090441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.090441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.197866 (E_RNA) where: Base-Base interactions energy: -170.657 where: short stacking energy: -75.749 Base-Backbone interact. energy: -0.334 local terms energy: -94.206177 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -13.351 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: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -415.445389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.445389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.471220 (E_RNA) where: Base-Base interactions energy: -278.456 where: short stacking energy: -134.693 Base-Backbone interact. energy: -0.021 local terms energy: -136.994027 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -40.523 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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -402.312567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.312567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.412825 (E_RNA) where: Base-Base interactions energy: -273.071 where: short stacking energy: -133.845 Base-Backbone interact. energy: -0.633 local terms energy: -128.708763 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -38.090 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: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -404.520344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.520344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.520344 (E_RNA) where: Base-Base interactions energy: -275.792 where: short stacking energy: -136.344 Base-Backbone interact. energy: -0.001 local terms energy: -128.728173 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: -0.000 (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: 279 Temperature: 1.050000 Total energy: -379.437233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.437233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.553630 (E_RNA) where: Base-Base interactions energy: -249.942 where: short stacking energy: -117.988 Base-Backbone interact. energy: -0.605 local terms energy: -129.006832 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -36.544 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: 279 Temperature: 1.100000 Total energy: -375.595978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.595978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.688108 (E_RNA) where: Base-Base interactions energy: -255.029 where: short stacking energy: -126.295 Base-Backbone interact. energy: -0.849 local terms energy: -119.810754 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -36.520 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: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -318.706753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.706753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.149272 (E_RNA) where: Base-Base interactions energy: -206.332 where: short stacking energy: -103.622 Base-Backbone interact. energy: -0.161 local terms energy: -112.656396 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -290.968919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.968919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.993382 (E_RNA) where: Base-Base interactions energy: -184.699 where: short stacking energy: -87.134 Base-Backbone interact. energy: -0.193 local terms energy: -106.101695 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -18.015 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: 279 Temperature: 1.250000 Total energy: -315.218978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.218978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.396544 (E_RNA) where: Base-Base interactions energy: -205.597 where: short stacking energy: -101.499 Base-Backbone interact. energy: -0.696 local terms energy: -109.103383 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -26.085 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: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -300.823851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.823851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.028077 (E_RNA) where: Base-Base interactions energy: -199.557 where: short stacking energy: -88.390 Base-Backbone interact. energy: -0.268 local terms energy: -101.203982 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -23.265 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: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -294.911475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.911475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.984664 (E_RNA) where: Base-Base interactions energy: -193.946 where: short stacking energy: -93.604 Base-Backbone interact. energy: -0.064 local terms energy: -100.975492 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -23.028 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: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -404.588237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.588237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.614027 (E_RNA) where: Base-Base interactions energy: -274.511 where: short stacking energy: -127.713 Base-Backbone interact. energy: -1.700 local terms energy: -128.402638 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -34.052 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: 280 Temperature: 0.950000 Total energy: -395.071531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.071531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.126246 (E_RNA) where: Base-Base interactions energy: -265.545 where: short stacking energy: -125.317 Base-Backbone interact. energy: -0.101 local terms energy: -129.480426 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -38.883 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: 280 Temperature: 1.000000 Total energy: -395.222542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.222542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.261743 (E_RNA) where: Base-Base interactions energy: -265.885 where: short stacking energy: -121.624 Base-Backbone interact. energy: -0.065 local terms energy: -129.312481 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -34.430 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: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -388.368329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.368329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.421779 (E_RNA) where: Base-Base interactions energy: -264.256 where: short stacking energy: -121.784 Base-Backbone interact. energy: -0.646 local terms energy: -123.519808 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -38.749 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: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -327.805681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.805681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.853601 (E_RNA) where: Base-Base interactions energy: -220.950 where: short stacking energy: -107.776 Base-Backbone interact. energy: -0.020 local terms energy: -106.883925 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -27.723 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: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -321.971272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.971272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.286408 (E_RNA) where: Base-Base interactions energy: -205.549 where: short stacking energy: -101.990 Base-Backbone interact. energy: -0.662 local terms energy: -116.074949 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -324.305540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.305540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.311405 (E_RNA) where: Base-Base interactions energy: -211.071 where: short stacking energy: -103.414 Base-Backbone interact. energy: -1.271 local terms energy: -111.969743 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -29.114 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: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -263.908069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.908069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.026082 (E_RNA) where: Base-Base interactions energy: -157.227 where: short stacking energy: -71.616 Base-Backbone interact. energy: -0.168 local terms energy: -106.630879 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -14.065 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -309.087514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.087514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.097177 (E_RNA) where: Base-Base interactions energy: -206.361 where: short stacking energy: -96.246 Base-Backbone interact. energy: 1.768 local terms energy: -104.504133 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -24.134 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: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -235.143577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.143577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.173225 (E_RNA) where: Base-Base interactions energy: -159.572 where: short stacking energy: -76.728 Base-Backbone interact. energy: -0.303 local terms energy: -75.297822 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -7.395 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -410.707742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.707742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.827569 (E_RNA) where: Base-Base interactions energy: -273.635 where: short stacking energy: -131.920 Base-Backbone interact. energy: -0.618 local terms energy: -136.574612 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -40.857 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: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -407.316653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.316653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.316653 (E_RNA) where: Base-Base interactions energy: -274.273 where: short stacking energy: -137.240 Base-Backbone interact. energy: -0.187 local terms energy: -132.856605 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 1.000000 Total energy: -391.181662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.181662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.181662 (E_RNA) where: Base-Base interactions energy: -260.465 where: short stacking energy: -126.821 Base-Backbone interact. energy: -0.125 local terms energy: -130.591806 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.000 (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: 281 Temperature: 1.050000 Total energy: -377.053658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.053658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.204901 (E_RNA) where: Base-Base interactions energy: -255.426 where: short stacking energy: -118.376 Base-Backbone interact. energy: -0.025 local terms energy: -121.754862 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -369.448943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.448943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.483330 (E_RNA) where: Base-Base interactions energy: -246.252 where: short stacking energy: -121.625 Base-Backbone interact. energy: -0.776 local terms energy: -122.456061 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -37.771 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: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -348.947682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.947682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.058052 (E_RNA) where: Base-Base interactions energy: -230.677 where: short stacking energy: -108.316 Base-Backbone interact. energy: -1.282 local terms energy: -117.098663 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -31.940 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: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -309.281563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.281563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.535672 (E_RNA) where: Base-Base interactions energy: -205.984 where: short stacking energy: -90.607 Base-Backbone interact. energy: 0.499 local terms energy: -104.050462 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -310.490794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.490794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.531078 (E_RNA) where: Base-Base interactions energy: -208.120 where: short stacking energy: -101.388 Base-Backbone interact. energy: -0.326 local terms energy: -102.084535 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -26.686 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: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -269.547258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.547258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.784140 (E_RNA) where: Base-Base interactions energy: -178.065 where: short stacking energy: -92.058 Base-Backbone interact. energy: 0.870 local terms energy: -92.589559 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -18.885 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: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -244.236911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.236911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.497459 (E_RNA) where: Base-Base interactions energy: -157.720 where: short stacking energy: -73.011 Base-Backbone interact. energy: -0.224 local terms energy: -86.553653 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -406.586843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.586843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.651335 (E_RNA) where: Base-Base interactions energy: -271.950 where: short stacking energy: -131.468 Base-Backbone interact. energy: -0.123 local terms energy: -134.578447 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -38.844 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: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -394.338402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.338402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.347721 (E_RNA) where: Base-Base interactions energy: -262.125 where: short stacking energy: -127.216 Base-Backbone interact. energy: -0.033 local terms energy: -132.190374 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -37.814 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: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -402.604363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.604363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.628213 (E_RNA) where: Base-Base interactions energy: -275.535 where: short stacking energy: -129.555 Base-Backbone interact. energy: -0.623 local terms energy: -126.470462 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -35.313 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: 282 Temperature: 1.050000 Total energy: -392.560699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.560699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.560699 (E_RNA) where: Base-Base interactions energy: -261.557 where: short stacking energy: -121.855 Base-Backbone interact. energy: -0.948 local terms energy: -130.055807 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: -0.000 (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: 282 Temperature: 1.100000 Total energy: -370.494620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.494620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.524629 (E_RNA) where: Base-Base interactions energy: -245.555 where: short stacking energy: -119.984 Base-Backbone interact. energy: -0.015 local terms energy: -124.954513 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -30.496 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: 282 Temperature: 1.150000 Total energy: -366.167645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.167645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.519253 (E_RNA) where: Base-Base interactions energy: -241.531 where: short stacking energy: -122.775 Base-Backbone interact. energy: -0.001 local terms energy: -124.988014 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -339.505395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.505395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.567637 (E_RNA) where: Base-Base interactions energy: -235.124 where: short stacking energy: -110.541 Base-Backbone interact. energy: -1.145 local terms energy: -103.298497 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -29.379 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: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -320.378422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.378422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.521976 (E_RNA) where: Base-Base interactions energy: -219.182 where: short stacking energy: -106.870 Base-Backbone interact. energy: -0.228 local terms energy: -101.112330 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -284.099121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.099121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.365379 (E_RNA) where: Base-Base interactions energy: -189.674 where: short stacking energy: -95.252 Base-Backbone interact. energy: 0.114 local terms energy: -94.806348 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -263.002886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.002886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.072238 (E_RNA) where: Base-Base interactions energy: -172.513 where: short stacking energy: -81.988 Base-Backbone interact. energy: -1.048 local terms energy: -89.510700 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -12.848 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -407.544415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.544415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.606891 (E_RNA) where: Base-Base interactions energy: -273.526 where: short stacking energy: -136.305 Base-Backbone interact. energy: -1.308 local terms energy: -132.772553 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -40.136 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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -391.066497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.066497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.101965 (E_RNA) where: Base-Base interactions energy: -257.724 where: short stacking energy: -123.676 Base-Backbone interact. energy: -0.148 local terms energy: -133.229524 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -35.729 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: 283 Temperature: 1.000000 Total energy: -390.286267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.286267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.390980 (E_RNA) where: Base-Base interactions energy: -260.538 where: short stacking energy: -119.385 Base-Backbone interact. energy: -0.043 local terms energy: -129.809926 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -38.552 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: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -389.895608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.895608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.074143 (E_RNA) where: Base-Base interactions energy: -268.843 where: short stacking energy: -129.692 Base-Backbone interact. energy: -0.293 local terms energy: -120.938145 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -348.547783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.547783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.665303 (E_RNA) where: Base-Base interactions energy: -232.404 where: short stacking energy: -106.503 Base-Backbone interact. energy: -0.454 local terms energy: -115.807697 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -29.008 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: 283 Temperature: 1.150000 Total energy: -337.228019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.228019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.311389 (E_RNA) where: Base-Base interactions energy: -225.256 where: short stacking energy: -108.356 Base-Backbone interact. energy: -0.238 local terms energy: -111.817075 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -28.723 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: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -325.880300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.880300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.094898 (E_RNA) where: Base-Base interactions energy: -217.702 where: short stacking energy: -100.869 Base-Backbone interact. energy: -0.282 local terms energy: -108.111284 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -288.875716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.875716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.993409 (E_RNA) where: Base-Base interactions energy: -189.586 where: short stacking energy: -92.193 Base-Backbone interact. energy: -1.244 local terms energy: -98.164231 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -18.685 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: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -289.324560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.324560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.461899 (E_RNA) where: Base-Base interactions energy: -186.291 where: short stacking energy: -79.000 Base-Backbone interact. energy: -0.585 local terms energy: -102.586681 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -23.064 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: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -269.247875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.247875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.703508 (E_RNA) where: Base-Base interactions energy: -174.924 where: short stacking energy: -83.317 Base-Backbone interact. energy: 0.219 local terms energy: -94.998419 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -15.361 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -408.240162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.240162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.240162 (E_RNA) where: Base-Base interactions energy: -272.595 where: short stacking energy: -133.607 Base-Backbone interact. energy: -0.613 local terms energy: -135.032142 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.000 (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: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -399.212297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.212297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.253931 (E_RNA) where: Base-Base interactions energy: -262.134 where: short stacking energy: -125.425 Base-Backbone interact. energy: -0.282 local terms energy: -136.837421 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -36.427 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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -396.666822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.666822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.701396 (E_RNA) where: Base-Base interactions energy: -262.320 where: short stacking energy: -123.786 Base-Backbone interact. energy: -0.655 local terms energy: -133.725800 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -355.210463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.210463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.348429 (E_RNA) where: Base-Base interactions energy: -232.254 where: short stacking energy: -111.467 Base-Backbone interact. energy: -0.061 local terms energy: -123.033888 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -335.932271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.932271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.970263 (E_RNA) where: Base-Base interactions energy: -224.264 where: short stacking energy: -95.249 Base-Backbone interact. energy: -0.178 local terms energy: -111.528563 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -29.266 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: 284 Temperature: 1.150000 Total energy: -352.880210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.880210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.880210 (E_RNA) where: Base-Base interactions energy: -240.453 where: short stacking energy: -116.312 Base-Backbone interact. energy: 0.459 local terms energy: -112.886040 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: -0.000 (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: 284 Temperature: 1.200000 Total energy: -329.642009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.642009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.687905 (E_RNA) where: Base-Base interactions energy: -223.052 where: short stacking energy: -108.679 Base-Backbone interact. energy: -0.008 local terms energy: -106.627347 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -333.392213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.392213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.449632 (E_RNA) where: Base-Base interactions energy: -223.294 where: short stacking energy: -103.288 Base-Backbone interact. energy: -0.379 local terms energy: -109.777313 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -276.278970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.278970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.401085 (E_RNA) where: Base-Base interactions energy: -172.677 where: short stacking energy: -79.358 Base-Backbone interact. energy: 0.084 local terms energy: -103.807799 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -14.807 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: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -270.384496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.384496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.461908 (E_RNA) where: Base-Base interactions energy: -175.632 where: short stacking energy: -79.007 Base-Backbone interact. energy: -0.243 local terms energy: -94.586948 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -19.076 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: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -405.371020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.371020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.380316 (E_RNA) where: Base-Base interactions energy: -276.590 where: short stacking energy: -137.361 Base-Backbone interact. energy: -1.066 local terms energy: -127.724793 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -36.096 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: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -396.296947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.296947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.296947 (E_RNA) where: Base-Base interactions energy: -265.791 where: short stacking energy: -131.075 Base-Backbone interact. energy: -1.023 local terms energy: -129.483583 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.000 (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: 285 Temperature: 1.000000 Total energy: -385.189981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.189981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.314483 (E_RNA) where: Base-Base interactions energy: -263.584 where: short stacking energy: -130.805 Base-Backbone interact. energy: -0.010 local terms energy: -121.721148 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -36.496 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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -361.443489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.443489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.511188 (E_RNA) where: Base-Base interactions energy: -242.230 where: short stacking energy: -120.745 Base-Backbone interact. energy: -0.018 local terms energy: -119.263718 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -36.134 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: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -347.360672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.360672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.494594 (E_RNA) where: Base-Base interactions energy: -228.776 where: short stacking energy: -118.462 Base-Backbone interact. energy: -0.094 local terms energy: -118.624112 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -329.494826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.494826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.569706 (E_RNA) where: Base-Base interactions energy: -220.747 where: short stacking energy: -101.940 Base-Backbone interact. energy: -1.589 local terms energy: -107.233713 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -27.374 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: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -342.122243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.122243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.192833 (E_RNA) where: Base-Base interactions energy: -238.087 where: short stacking energy: -112.723 Base-Backbone interact. energy: -0.149 local terms energy: -103.956622 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -32.319 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: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -321.001514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.001514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.188068 (E_RNA) where: Base-Base interactions energy: -214.702 where: short stacking energy: -97.566 Base-Backbone interact. energy: -1.257 local terms energy: -105.229860 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -28.033 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: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -278.593338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.593338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.738462 (E_RNA) where: Base-Base interactions energy: -186.624 where: short stacking energy: -85.756 Base-Backbone interact. energy: -0.909 local terms energy: -91.205752 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -17.065 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: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -290.140977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.140977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.170827 (E_RNA) where: Base-Base interactions energy: -194.183 where: short stacking energy: -83.161 Base-Backbone interact. energy: -1.102 local terms energy: -94.885760 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -20.065 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: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -402.234333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.234333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.280179 (E_RNA) where: Base-Base interactions energy: -274.676 where: short stacking energy: -131.786 Base-Backbone interact. energy: -0.156 local terms energy: -127.447447 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -33.652 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: 286 Temperature: 0.950000 Total energy: -397.478514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.478514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.484464 (E_RNA) where: Base-Base interactions energy: -270.065 where: short stacking energy: -128.967 Base-Backbone interact. energy: -0.041 local terms energy: -127.378383 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -390.481282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.481282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.484265 (E_RNA) where: Base-Base interactions energy: -266.354 where: short stacking energy: -127.238 Base-Backbone interact. energy: -0.124 local terms energy: -124.006107 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -35.281 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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -363.161104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.161104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.239056 (E_RNA) where: Base-Base interactions energy: -243.678 where: short stacking energy: -116.927 Base-Backbone interact. energy: -0.024 local terms energy: -119.537118 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -30.480 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: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -352.990761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.990761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.075412 (E_RNA) where: Base-Base interactions energy: -237.686 where: short stacking energy: -116.559 Base-Backbone interact. energy: -0.687 local terms energy: -114.702996 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -31.564 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: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -318.145997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.145997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.597886 (E_RNA) where: Base-Base interactions energy: -196.391 where: short stacking energy: -88.108 Base-Backbone interact. energy: -0.114 local terms energy: -122.092804 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -327.221443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.221443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.404472 (E_RNA) where: Base-Base interactions energy: -216.484 where: short stacking energy: -105.836 Base-Backbone interact. energy: -0.340 local terms energy: -110.580889 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -33.792 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: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -319.894803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.894803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.000478 (E_RNA) where: Base-Base interactions energy: -216.378 where: short stacking energy: -99.255 Base-Backbone interact. energy: -0.340 local terms energy: -103.281758 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -294.166333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.166333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.368647 (E_RNA) where: Base-Base interactions energy: -193.435 where: short stacking energy: -94.118 Base-Backbone interact. energy: -1.375 local terms energy: -99.558920 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -248.035854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.035854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.097478 (E_RNA) where: Base-Base interactions energy: -158.071 where: short stacking energy: -74.433 Base-Backbone interact. energy: 0.370 local terms energy: -90.396693 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -18.072 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: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -407.162988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.162988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.437369 (E_RNA) where: Base-Base interactions energy: -271.029 where: short stacking energy: -133.647 Base-Backbone interact. energy: -0.313 local terms energy: -136.096141 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -400.210378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.210378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.247944 (E_RNA) where: Base-Base interactions energy: -268.983 where: short stacking energy: -126.371 Base-Backbone interact. energy: -0.578 local terms energy: -130.687000 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -36.272 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -380.021979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.021979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.060745 (E_RNA) where: Base-Base interactions energy: -254.030 where: short stacking energy: -125.610 Base-Backbone interact. energy: -0.955 local terms energy: -125.076668 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -386.560980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.560980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.725025 (E_RNA) where: Base-Base interactions energy: -259.197 where: short stacking energy: -121.137 Base-Backbone interact. energy: -0.134 local terms energy: -127.394542 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -36.605 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: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -346.041437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.041437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.150852 (E_RNA) where: Base-Base interactions energy: -232.690 where: short stacking energy: -108.142 Base-Backbone interact. energy: -0.489 local terms energy: -112.972010 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -33.389 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: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -340.542503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.542503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.542503 (E_RNA) where: Base-Base interactions energy: -222.050 where: short stacking energy: -105.630 Base-Backbone interact. energy: -0.621 local terms energy: -117.871485 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -34.236 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: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -311.111288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.111288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.222537 (E_RNA) where: Base-Base interactions energy: -210.133 where: short stacking energy: -100.994 Base-Backbone interact. energy: -0.948 local terms energy: -100.141745 where: bonds (distance) C4'-P energy: -10.159 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -30.385 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: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -321.095446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.095446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.163192 (E_RNA) where: Base-Base interactions energy: -212.986 where: short stacking energy: -96.865 Base-Backbone interact. energy: -0.953 local terms energy: -107.224421 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -28.453 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: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -304.755524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.755524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.762102 (E_RNA) where: Base-Base interactions energy: -194.452 where: short stacking energy: -102.324 Base-Backbone interact. energy: -0.177 local terms energy: -110.133640 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -29.644 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: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -250.556704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.556704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.712049 (E_RNA) where: Base-Base interactions energy: -169.896 where: short stacking energy: -79.471 Base-Backbone interact. energy: -0.439 local terms energy: -80.377013 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -11.682 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -413.056815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.056815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.156702 (E_RNA) where: Base-Base interactions energy: -282.268 where: short stacking energy: -138.756 Base-Backbone interact. energy: -0.047 local terms energy: -130.841533 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -36.770 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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -404.656323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.656323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.685074 (E_RNA) where: Base-Base interactions energy: -270.344 where: short stacking energy: -135.270 Base-Backbone interact. energy: -0.080 local terms energy: -134.261309 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -39.898 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: 288 Temperature: 1.000000 Total energy: -386.380202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.380202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.512676 (E_RNA) where: Base-Base interactions energy: -257.461 where: short stacking energy: -126.498 Base-Backbone interact. energy: -1.309 local terms energy: -127.742456 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -366.118976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.118976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.249382 (E_RNA) where: Base-Base interactions energy: -242.146 where: short stacking energy: -114.455 Base-Backbone interact. energy: -1.524 local terms energy: -122.579551 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -32.545 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: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -354.871343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.871343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.976470 (E_RNA) where: Base-Base interactions energy: -230.425 where: short stacking energy: -105.942 Base-Backbone interact. energy: -0.136 local terms energy: -124.415037 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -31.314 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: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -294.091174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.091174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.225423 (E_RNA) where: Base-Base interactions energy: -188.082 where: short stacking energy: -83.654 Base-Backbone interact. energy: 1.990 local terms energy: -108.133150 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -18.191 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: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -302.538853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.538853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.572047 (E_RNA) where: Base-Base interactions energy: -194.820 where: short stacking energy: -102.018 Base-Backbone interact. energy: -0.174 local terms energy: -107.577572 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -22.968 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: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -294.148667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.148667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.210236 (E_RNA) where: Base-Base interactions energy: -190.255 where: short stacking energy: -91.908 Base-Backbone interact. energy: 4.496 local terms energy: -108.450927 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -288.468050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.468050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.576447 (E_RNA) where: Base-Base interactions energy: -198.519 where: short stacking energy: -84.469 Base-Backbone interact. energy: -0.364 local terms energy: -89.693338 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -17.831 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: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -288.076237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.076237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.307662 (E_RNA) where: Base-Base interactions energy: -185.847 where: short stacking energy: -91.327 Base-Backbone interact. energy: -0.665 local terms energy: -101.795846 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -23.253 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: 289 Temperature: 0.900000 Total energy: -410.466316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.466316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.516834 (E_RNA) where: Base-Base interactions energy: -279.005 where: short stacking energy: -143.331 Base-Backbone interact. energy: -0.280 local terms energy: -131.231989 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -37.362 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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -388.385188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.385188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.385188 (E_RNA) where: Base-Base interactions energy: -256.798 where: short stacking energy: -120.718 Base-Backbone interact. energy: 1.299 local terms energy: -132.886127 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: -0.000 (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: 289 Temperature: 1.000000 Total energy: -398.423811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.423811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.474076 (E_RNA) where: Base-Base interactions energy: -269.071 where: short stacking energy: -120.724 Base-Backbone interact. energy: -0.644 local terms energy: -128.759098 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -365.634139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.634139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.644288 (E_RNA) where: Base-Base interactions energy: -244.764 where: short stacking energy: -120.765 Base-Backbone interact. energy: -0.263 local terms energy: -120.616936 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -34.042 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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -360.984695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.984695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.052964 (E_RNA) where: Base-Base interactions energy: -242.710 where: short stacking energy: -124.887 Base-Backbone interact. energy: -0.471 local terms energy: -117.872086 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -34.844 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: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -335.084510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.084510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.223541 (E_RNA) where: Base-Base interactions energy: -230.670 where: short stacking energy: -105.245 Base-Backbone interact. energy: -0.467 local terms energy: -104.086661 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -294.789879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.789879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.985156 (E_RNA) where: Base-Base interactions energy: -194.719 where: short stacking energy: -103.364 Base-Backbone interact. energy: -2.283 local terms energy: -97.982481 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -20.697 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: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -315.895998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.895998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.943120 (E_RNA) where: Base-Base interactions energy: -214.981 where: short stacking energy: -91.614 Base-Backbone interact. energy: 1.275 local terms energy: -102.237169 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -26.220 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: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -309.143833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.143833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.371537 (E_RNA) where: Base-Base interactions energy: -206.794 where: short stacking energy: -98.133 Base-Backbone interact. energy: 0.953 local terms energy: -103.530330 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -275.042763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.042763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.537190 (E_RNA) where: Base-Base interactions energy: -186.469 where: short stacking energy: -77.134 Base-Backbone interact. energy: -0.814 local terms energy: -88.254835 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -14.526 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: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -411.146124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.146124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.146124 (E_RNA) where: Base-Base interactions energy: -284.078 where: short stacking energy: -122.200 Base-Backbone interact. energy: -0.323 local terms energy: -126.745160 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 0.000 (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: 290 Temperature: 0.950000 Total energy: -381.704004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.704004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.941662 (E_RNA) where: Base-Base interactions energy: -256.417 where: short stacking energy: -128.124 Base-Backbone interact. energy: -1.321 local terms energy: -124.203312 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -398.324907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.324907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.353067 (E_RNA) where: Base-Base interactions energy: -269.249 where: short stacking energy: -134.735 Base-Backbone interact. energy: -0.467 local terms energy: -128.637113 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -40.160 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: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -384.590463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.590463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.729404 (E_RNA) where: Base-Base interactions energy: -260.501 where: short stacking energy: -119.179 Base-Backbone interact. energy: -0.035 local terms energy: -124.193952 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -336.128063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.128063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.903998 (E_RNA) where: Base-Base interactions energy: -216.364 where: short stacking energy: -111.062 Base-Backbone interact. energy: -0.360 local terms energy: -120.179878 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -338.719046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.719046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.752470 (E_RNA) where: Base-Base interactions energy: -228.077 where: short stacking energy: -108.777 Base-Backbone interact. energy: -0.745 local terms energy: -109.930863 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -299.582507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.582507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.783102 (E_RNA) where: Base-Base interactions energy: -201.201 where: short stacking energy: -77.569 Base-Backbone interact. energy: -2.005 local terms energy: -96.577202 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -18.257 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: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -281.188655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.188655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.466137 (E_RNA) where: Base-Base interactions energy: -181.917 where: short stacking energy: -85.734 Base-Backbone interact. energy: -0.258 local terms energy: -99.291893 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -281.323212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.323212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.632792 (E_RNA) where: Base-Base interactions energy: -183.992 where: short stacking energy: -84.521 Base-Backbone interact. energy: -0.320 local terms energy: -97.320278 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -15.404 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: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -287.829515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.829515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.987321 (E_RNA) where: Base-Base interactions energy: -177.717 where: short stacking energy: -88.893 Base-Backbone interact. energy: -1.042 local terms energy: -109.227889 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -21.242 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: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -403.786906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.786906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.805968 (E_RNA) where: Base-Base interactions energy: -268.559 where: short stacking energy: -122.981 Base-Backbone interact. energy: -0.594 local terms energy: -134.653559 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -39.561 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: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -396.788119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.788119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.843632 (E_RNA) where: Base-Base interactions energy: -268.727 where: short stacking energy: -133.357 Base-Backbone interact. energy: -0.650 local terms energy: -127.467167 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -37.912 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: 291 Temperature: 1.000000 Total energy: -373.174886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.174886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.272692 (E_RNA) where: Base-Base interactions energy: -257.203 where: short stacking energy: -119.801 Base-Backbone interact. energy: -0.047 local terms energy: -116.022687 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -35.361 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: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -380.259971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.259971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.270893 (E_RNA) where: Base-Base interactions energy: -267.443 where: short stacking energy: -118.869 Base-Backbone interact. energy: 0.370 local terms energy: -113.198295 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -32.899 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: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -373.164581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.164581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.235527 (E_RNA) where: Base-Base interactions energy: -256.766 where: short stacking energy: -125.393 Base-Backbone interact. energy: -1.056 local terms energy: -115.413334 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -34.389 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: 291 Temperature: 1.150000 Total energy: -291.311510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.311510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.501510 (E_RNA) where: Base-Base interactions energy: -193.556 where: short stacking energy: -90.712 Base-Backbone interact. energy: -0.105 local terms energy: -97.840795 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -320.250447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.250447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.334420 (E_RNA) where: Base-Base interactions energy: -214.869 where: short stacking energy: -104.267 Base-Backbone interact. energy: -0.813 local terms energy: -104.651686 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -25.105 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: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -272.085410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.085410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.268256 (E_RNA) where: Base-Base interactions energy: -180.365 where: short stacking energy: -88.910 Base-Backbone interact. energy: -0.183 local terms energy: -91.720427 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -21.505 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: 291 Temperature: 1.300000 Total energy: -286.628828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.628828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.749809 (E_RNA) where: Base-Base interactions energy: -177.504 where: short stacking energy: -82.484 Base-Backbone interact. energy: -0.190 local terms energy: -109.055862 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -271.597735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.597735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.045713 (E_RNA) where: Base-Base interactions energy: -182.565 where: short stacking energy: -88.757 Base-Backbone interact. energy: 0.368 local terms energy: -89.849293 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -19.581 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: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -409.686640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.686640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.686640 (E_RNA) where: Base-Base interactions energy: -278.713 where: short stacking energy: -136.233 Base-Backbone interact. energy: -0.148 local terms energy: -130.825267 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 0.000 (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: 292 Temperature: 0.950000 Total energy: -399.014366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.014366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.045641 (E_RNA) where: Base-Base interactions energy: -272.264 where: short stacking energy: -127.812 Base-Backbone interact. energy: -0.005 local terms energy: -126.776182 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -37.356 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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -373.851534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.851534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.851534 (E_RNA) where: Base-Base interactions energy: -258.363 where: short stacking energy: -122.151 Base-Backbone interact. energy: -0.928 local terms energy: -114.561244 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 0.000 (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: 292 Temperature: 1.050000 Total energy: -385.190110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.190110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.248514 (E_RNA) where: Base-Base interactions energy: -262.807 where: short stacking energy: -118.965 Base-Backbone interact. energy: -0.702 local terms energy: -121.739147 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -36.045 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: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -366.697787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.697787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.893437 (E_RNA) where: Base-Base interactions energy: -251.510 where: short stacking energy: -120.911 Base-Backbone interact. energy: -0.981 local terms energy: -114.402524 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -32.568 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: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -315.454373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.454373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.849049 (E_RNA) where: Base-Base interactions energy: -209.683 where: short stacking energy: -113.363 Base-Backbone interact. energy: -0.062 local terms energy: -106.104083 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -323.795743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.795743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.919133 (E_RNA) where: Base-Base interactions energy: -216.640 where: short stacking energy: -97.627 Base-Backbone interact. energy: -0.325 local terms energy: -106.954184 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -28.119 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: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -321.983515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.983515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.020453 (E_RNA) where: Base-Base interactions energy: -219.798 where: short stacking energy: -95.796 Base-Backbone interact. energy: -0.711 local terms energy: -101.511607 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -25.406 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: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -264.243711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.243711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.652835 (E_RNA) where: Base-Base interactions energy: -166.799 where: short stacking energy: -81.671 Base-Backbone interact. energy: -1.284 local terms energy: -96.570453 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -12.334 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: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -275.920550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.920550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.159789 (E_RNA) where: Base-Base interactions energy: -186.142 where: short stacking energy: -92.144 Base-Backbone interact. energy: -0.334 local terms energy: -89.684091 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -25.942 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: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -404.160002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.160002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.287228 (E_RNA) where: Base-Base interactions energy: -270.673 where: short stacking energy: -133.444 Base-Backbone interact. energy: -0.004 local terms energy: -133.609991 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -395.189328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.189328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.316393 (E_RNA) where: Base-Base interactions energy: -262.068 where: short stacking energy: -122.230 Base-Backbone interact. energy: -0.429 local terms energy: -132.819071 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -364.890407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.890407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.002225 (E_RNA) where: Base-Base interactions energy: -244.670 where: short stacking energy: -115.746 Base-Backbone interact. energy: -0.327 local terms energy: -120.004711 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -31.715 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: 293 Temperature: 1.050000 Total energy: -374.391384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.391384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.513319 (E_RNA) where: Base-Base interactions energy: -259.621 where: short stacking energy: -121.675 Base-Backbone interact. energy: -0.696 local terms energy: -114.197117 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -40.070 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: 293 Temperature: 1.100000 Total energy: -380.285478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.285478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.539628 (E_RNA) where: Base-Base interactions energy: -250.792 where: short stacking energy: -113.455 Base-Backbone interact. energy: -1.177 local terms energy: -128.570745 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -335.527145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.527145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.770245 (E_RNA) where: Base-Base interactions energy: -223.213 where: short stacking energy: -105.238 Base-Backbone interact. energy: -0.352 local terms energy: -112.205137 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -309.386457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.386457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.835878 (E_RNA) where: Base-Base interactions energy: -209.317 where: short stacking energy: -102.390 Base-Backbone interact. energy: -0.551 local terms energy: -99.967424 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -308.721780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.721780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.769953 (E_RNA) where: Base-Base interactions energy: -201.276 where: short stacking energy: -93.182 Base-Backbone interact. energy: -0.535 local terms energy: -106.958330 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -24.842 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -274.563806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.563806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.612016 (E_RNA) where: Base-Base interactions energy: -192.163 where: short stacking energy: -75.977 Base-Backbone interact. energy: 0.727 local terms energy: -83.176244 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -12.973 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: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -258.731392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.731392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.818495 (E_RNA) where: Base-Base interactions energy: -160.500 where: short stacking energy: -85.689 Base-Backbone interact. energy: -1.585 local terms energy: -96.732903 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -19.673 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: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -401.853181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.853181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.019446 (E_RNA) where: Base-Base interactions energy: -267.489 where: short stacking energy: -124.888 Base-Backbone interact. energy: -0.385 local terms energy: -134.145460 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -395.067250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.067250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.072401 (E_RNA) where: Base-Base interactions energy: -273.980 where: short stacking energy: -132.933 Base-Backbone interact. energy: -0.283 local terms energy: -120.809935 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -34.913 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: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -395.842573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.842573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.884271 (E_RNA) where: Base-Base interactions energy: -267.018 where: short stacking energy: -123.523 Base-Backbone interact. energy: -0.044 local terms energy: -128.822703 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -39.110 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: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -357.351976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.351976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.503261 (E_RNA) where: Base-Base interactions energy: -247.776 where: short stacking energy: -118.843 Base-Backbone interact. energy: -0.186 local terms energy: -109.540355 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -30.030 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: 294 Temperature: 1.100000 Total energy: -357.107148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.107148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.155707 (E_RNA) where: Base-Base interactions energy: -235.618 where: short stacking energy: -109.667 Base-Backbone interact. energy: -0.061 local terms energy: -121.477321 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -28.999 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: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -333.327099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.327099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.381661 (E_RNA) where: Base-Base interactions energy: -215.653 where: short stacking energy: -110.397 Base-Backbone interact. energy: -0.007 local terms energy: -117.721829 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -30.212 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: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -351.641630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.641630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.753441 (E_RNA) where: Base-Base interactions energy: -234.791 where: short stacking energy: -103.402 Base-Backbone interact. energy: 0.013 local terms energy: -116.975094 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -28.211 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: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -268.756526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.756526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.176585 (E_RNA) where: Base-Base interactions energy: -181.215 where: short stacking energy: -84.951 Base-Backbone interact. energy: -0.376 local terms energy: -87.584932 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -293.228723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.228723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.300887 (E_RNA) where: Base-Base interactions energy: -192.894 where: short stacking energy: -87.191 Base-Backbone interact. energy: -2.913 local terms energy: -97.494694 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -266.389742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.389742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.810858 (E_RNA) where: Base-Base interactions energy: -170.196 where: short stacking energy: -83.084 Base-Backbone interact. energy: -0.992 local terms energy: -95.622998 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -410.946806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.946806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.968820 (E_RNA) where: Base-Base interactions energy: -274.622 where: short stacking energy: -123.891 Base-Backbone interact. energy: -1.166 local terms energy: -135.181447 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -41.058 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: 295 Temperature: 0.950000 Total energy: -404.364764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.364764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.372639 (E_RNA) where: Base-Base interactions energy: -263.531 where: short stacking energy: -124.187 Base-Backbone interact. energy: -1.312 local terms energy: -139.529865 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -39.139 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: 295 Temperature: 1.000000 Total energy: -392.750545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.750545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.852854 (E_RNA) where: Base-Base interactions energy: -267.626 where: short stacking energy: -123.175 Base-Backbone interact. energy: -0.160 local terms energy: -125.067254 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -38.555 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: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -361.593576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.593576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.640673 (E_RNA) where: Base-Base interactions energy: -251.966 where: short stacking energy: -112.363 Base-Backbone interact. energy: 0.228 local terms energy: -109.901864 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -29.132 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: 295 Temperature: 1.100000 Total energy: -364.982071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.982071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.991504 (E_RNA) where: Base-Base interactions energy: -249.531 where: short stacking energy: -123.428 Base-Backbone interact. energy: -0.001 local terms energy: -115.459604 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -36.855 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: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -319.484447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.484447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.504406 (E_RNA) where: Base-Base interactions energy: -202.011 where: short stacking energy: -93.581 Base-Backbone interact. energy: -1.380 local terms energy: -116.113743 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -303.040592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.040592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.177214 (E_RNA) where: Base-Base interactions energy: -199.327 where: short stacking energy: -90.173 Base-Backbone interact. energy: -0.802 local terms energy: -103.048144 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -302.745744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.745744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.665871 (E_RNA) where: Base-Base interactions energy: -204.408 where: short stacking energy: -99.091 Base-Backbone interact. energy: -0.052 local terms energy: -99.205454 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -283.875177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.875177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.888200 (E_RNA) where: Base-Base interactions energy: -199.087 where: short stacking energy: -91.321 Base-Backbone interact. energy: -0.490 local terms energy: -84.311570 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -17.726 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: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -284.323804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.323804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.438864 (E_RNA) where: Base-Base interactions energy: -188.032 where: short stacking energy: -91.584 Base-Backbone interact. energy: -0.558 local terms energy: -95.849040 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -26.272 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: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -406.184850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.184850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.255469 (E_RNA) where: Base-Base interactions energy: -269.867 where: short stacking energy: -124.936 Base-Backbone interact. energy: -0.377 local terms energy: -136.011419 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -401.048648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.048648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.182669 (E_RNA) where: Base-Base interactions energy: -262.767 where: short stacking energy: -128.677 Base-Backbone interact. energy: -0.845 local terms energy: -137.570656 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -371.628134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.628134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.692282 (E_RNA) where: Base-Base interactions energy: -261.876 where: short stacking energy: -111.263 Base-Backbone interact. energy: -0.211 local terms energy: -109.605091 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -379.208613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.208613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.340710 (E_RNA) where: Base-Base interactions energy: -251.938 where: short stacking energy: -125.943 Base-Backbone interact. energy: -0.207 local terms energy: -127.196165 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -362.046714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.046714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.136536 (E_RNA) where: Base-Base interactions energy: -240.773 where: short stacking energy: -116.518 Base-Backbone interact. energy: -0.070 local terms energy: -121.293635 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -32.682 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: 296 Temperature: 1.150000 Total energy: -333.636945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.636945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.748774 (E_RNA) where: Base-Base interactions energy: -227.318 where: short stacking energy: -111.697 Base-Backbone interact. energy: -0.842 local terms energy: -105.588965 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -29.106 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: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -326.712921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.712921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.926818 (E_RNA) where: Base-Base interactions energy: -221.363 where: short stacking energy: -101.685 Base-Backbone interact. energy: -0.065 local terms energy: -105.498666 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -22.682 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: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -304.871099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.871099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.876456 (E_RNA) where: Base-Base interactions energy: -199.982 where: short stacking energy: -94.887 Base-Backbone interact. energy: -0.564 local terms energy: -104.329945 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -20.368 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: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -304.493262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.493262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.564237 (E_RNA) where: Base-Base interactions energy: -201.907 where: short stacking energy: -90.555 Base-Backbone interact. energy: -1.915 local terms energy: -100.741739 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -19.391 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: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -262.974285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.974285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.065102 (E_RNA) where: Base-Base interactions energy: -177.284 where: short stacking energy: -80.815 Base-Backbone interact. energy: -0.529 local terms energy: -85.251962 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -414.338535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.338535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.373774 (E_RNA) where: Base-Base interactions energy: -281.379 where: short stacking energy: -143.612 Base-Backbone interact. energy: -0.000 local terms energy: -132.994549 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -39.590 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: 297 Temperature: 0.950000 Total energy: -407.066942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.066942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.082378 (E_RNA) where: Base-Base interactions energy: -276.054 where: short stacking energy: -124.452 Base-Backbone interact. energy: -1.081 local terms energy: -129.947972 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -37.833 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: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -375.090113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.090113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.090113 (E_RNA) where: Base-Base interactions energy: -259.363 where: short stacking energy: -125.797 Base-Backbone interact. energy: -2.963 local terms energy: -112.763553 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.000 (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: 297 Temperature: 1.050000 Total energy: -376.368726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.368726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.040315 (E_RNA) where: Base-Base interactions energy: -253.576 where: short stacking energy: -118.471 Base-Backbone interact. energy: 0.872 local terms energy: -124.336296 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -358.103502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.103502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.103502 (E_RNA) where: Base-Base interactions energy: -238.936 where: short stacking energy: -114.994 Base-Backbone interact. energy: -1.904 local terms energy: -117.263758 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -34.729 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: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -351.946030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.946030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.094210 (E_RNA) where: Base-Base interactions energy: -244.054 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.220 local terms energy: -107.820179 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -31.074 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: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -320.663139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.663139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.700185 (E_RNA) where: Base-Base interactions energy: -221.507 where: short stacking energy: -106.582 Base-Backbone interact. energy: -1.661 local terms energy: -97.532190 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -28.967 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: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -308.526282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.526282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.592628 (E_RNA) where: Base-Base interactions energy: -207.742 where: short stacking energy: -89.373 Base-Backbone interact. energy: -0.156 local terms energy: -100.694024 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -21.062 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: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -278.288631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.288631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.328399 (E_RNA) where: Base-Base interactions energy: -181.668 where: short stacking energy: -93.467 Base-Backbone interact. energy: -0.136 local terms energy: -96.523952 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -26.174 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: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -287.664974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.664974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.928145 (E_RNA) where: Base-Base interactions energy: -192.352 where: short stacking energy: -102.906 Base-Backbone interact. energy: -0.177 local terms energy: -95.399106 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -408.264869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.264869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.298343 (E_RNA) where: Base-Base interactions energy: -272.992 where: short stacking energy: -138.111 Base-Backbone interact. energy: -0.075 local terms energy: -135.230639 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -40.394 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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -405.418411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.418411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.483684 (E_RNA) where: Base-Base interactions energy: -273.525 where: short stacking energy: -131.079 Base-Backbone interact. energy: -0.003 local terms energy: -131.956017 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -35.846 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: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -371.598555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.598555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.656466 (E_RNA) where: Base-Base interactions energy: -249.261 where: short stacking energy: -110.400 Base-Backbone interact. energy: -0.090 local terms energy: -122.305498 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -30.422 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: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -386.827201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.827201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.842511 (E_RNA) where: Base-Base interactions energy: -264.563 where: short stacking energy: -116.350 Base-Backbone interact. energy: -1.330 local terms energy: -120.949323 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -33.767 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: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -381.385350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.385350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.441750 (E_RNA) where: Base-Base interactions energy: -254.996 where: short stacking energy: -124.547 Base-Backbone interact. energy: -0.868 local terms energy: -125.577307 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -35.369 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: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -369.154472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.154472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.305667 (E_RNA) where: Base-Base interactions energy: -251.143 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.327 local terms energy: -117.835299 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -35.546 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: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -338.710858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.710858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.776500 (E_RNA) where: Base-Base interactions energy: -236.062 where: short stacking energy: -111.227 Base-Backbone interact. energy: -1.256 local terms energy: -101.457970 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -29.954 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: 298 Temperature: 1.250000 Total energy: -306.930646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.930646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.309245 (E_RNA) where: Base-Base interactions energy: -196.953 where: short stacking energy: -107.858 Base-Backbone interact. energy: -0.061 local terms energy: -110.295158 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -33.570 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: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -333.790551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.790551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.800376 (E_RNA) where: Base-Base interactions energy: -218.857 where: short stacking energy: -105.341 Base-Backbone interact. energy: -1.297 local terms energy: -113.646107 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -30.361 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: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -262.371942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.371942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.449108 (E_RNA) where: Base-Base interactions energy: -169.747 where: short stacking energy: -74.010 Base-Backbone interact. energy: -0.548 local terms energy: -92.154403 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -12.149 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: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -407.229889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.229889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.319212 (E_RNA) where: Base-Base interactions energy: -269.740 where: short stacking energy: -130.600 Base-Backbone interact. energy: -0.010 local terms energy: -137.569231 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -38.285 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: 299 Temperature: 0.950000 Total energy: -396.758379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.758379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.902276 (E_RNA) where: Base-Base interactions energy: -274.629 where: short stacking energy: -132.001 Base-Backbone interact. energy: -0.001 local terms energy: -122.272742 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -37.329 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: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -382.304868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.304868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.325022 (E_RNA) where: Base-Base interactions energy: -260.148 where: short stacking energy: -121.458 Base-Backbone interact. energy: -1.360 local terms energy: -120.816478 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -28.970 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: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -387.869813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.869813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.039013 (E_RNA) where: Base-Base interactions energy: -261.005 where: short stacking energy: -127.265 Base-Backbone interact. energy: -1.002 local terms energy: -126.031737 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -34.879 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: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -363.988187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.988187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.046761 (E_RNA) where: Base-Base interactions energy: -240.945 where: short stacking energy: -117.261 Base-Backbone interact. energy: -1.372 local terms energy: -121.729949 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -331.408433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.408433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.459183 (E_RNA) where: Base-Base interactions energy: -224.417 where: short stacking energy: -106.909 Base-Backbone interact. energy: -0.112 local terms energy: -106.930675 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -32.337 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: 299 Temperature: 1.200000 Total energy: -357.099785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.099785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.215388 (E_RNA) where: Base-Base interactions energy: -236.587 where: short stacking energy: -102.982 Base-Backbone interact. energy: -0.201 local terms energy: -120.426761 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -33.475 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: 299 Temperature: 1.250000 Total energy: -319.625395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.625395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.770993 (E_RNA) where: Base-Base interactions energy: -215.488 where: short stacking energy: -109.393 Base-Backbone interact. energy: -0.029 local terms energy: -104.253624 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -27.859 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: 299 Temperature: 1.300000 Total energy: -297.395337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.395337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.560253 (E_RNA) where: Base-Base interactions energy: -204.489 where: short stacking energy: -87.151 Base-Backbone interact. energy: -1.969 local terms energy: -91.102441 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -21.337 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: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -259.786423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.786423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.884218 (E_RNA) where: Base-Base interactions energy: -174.816 where: short stacking energy: -82.615 Base-Backbone interact. energy: 1.339 local terms energy: -86.407131 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -15.132 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: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -404.775857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.775857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.877721 (E_RNA) where: Base-Base interactions energy: -269.935 where: short stacking energy: -123.897 Base-Backbone interact. energy: -0.485 local terms energy: -134.457616 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -38.418 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: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -397.388415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.388415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.388415 (E_RNA) where: Base-Base interactions energy: -273.137 where: short stacking energy: -124.461 Base-Backbone interact. energy: -1.574 local terms energy: -122.676687 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -375.861607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.861607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.885756 (E_RNA) where: Base-Base interactions energy: -249.378 where: short stacking energy: -120.309 Base-Backbone interact. energy: 0.277 local terms energy: -126.784054 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -34.210 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: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -394.005994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.005994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.108638 (E_RNA) where: Base-Base interactions energy: -270.004 where: short stacking energy: -131.493 Base-Backbone interact. energy: -0.354 local terms energy: -123.750426 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -37.631 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: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -370.469236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.469236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.651040 (E_RNA) where: Base-Base interactions energy: -256.597 where: short stacking energy: -118.538 Base-Backbone interact. energy: -0.626 local terms energy: -113.428259 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -306.516324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.516324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.923725 (E_RNA) where: Base-Base interactions energy: -211.587 where: short stacking energy: -90.103 Base-Backbone interact. energy: 3.406 local terms energy: -98.742422 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -321.563203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.563203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.589656 (E_RNA) where: Base-Base interactions energy: -218.849 where: short stacking energy: -102.471 Base-Backbone interact. energy: -0.323 local terms energy: -102.417252 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -26.437 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: 300 Temperature: 1.250000 Total energy: -252.071428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.071428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.192458 (E_RNA) where: Base-Base interactions energy: -160.030 where: short stacking energy: -73.995 Base-Backbone interact. energy: -0.295 local terms energy: -91.867247 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -14.573 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: 300 Temperature: 1.300000 Total energy: -301.933363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.933363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.933363 (E_RNA) where: Base-Base interactions energy: -202.196 where: short stacking energy: -94.637 Base-Backbone interact. energy: -0.514 local terms energy: -99.223299 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -21.717 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: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -276.045453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.045453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.543993 (E_RNA) where: Base-Base interactions energy: -187.096 where: short stacking energy: -83.426 Base-Backbone interact. energy: 1.307 local terms energy: -90.754785 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -401.228261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.228261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.379299 (E_RNA) where: Base-Base interactions energy: -268.713 where: short stacking energy: -128.562 Base-Backbone interact. energy: 0.084 local terms energy: -132.750101 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -394.312843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.312843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.381524 (E_RNA) where: Base-Base interactions energy: -261.089 where: short stacking energy: -120.550 Base-Backbone interact. energy: -0.260 local terms energy: -133.033258 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -37.903 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: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -359.727308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.727308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.844925 (E_RNA) where: Base-Base interactions energy: -241.221 where: short stacking energy: -117.991 Base-Backbone interact. energy: -0.671 local terms energy: -117.952914 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -353.539453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.539453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.539453 (E_RNA) where: Base-Base interactions energy: -229.762 where: short stacking energy: -108.900 Base-Backbone interact. energy: -0.095 local terms energy: -123.682276 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: -0.000 (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: 301 Temperature: 1.100000 Total energy: -356.843861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.843861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.099674 (E_RNA) where: Base-Base interactions energy: -243.091 where: short stacking energy: -108.634 Base-Backbone interact. energy: -0.467 local terms energy: -113.541218 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -34.905 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: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -320.369015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.369015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.427001 (E_RNA) where: Base-Base interactions energy: -213.315 where: short stacking energy: -101.992 Base-Backbone interact. energy: -0.296 local terms energy: -106.816258 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -321.551728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.551728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.633704 (E_RNA) where: Base-Base interactions energy: -224.971 where: short stacking energy: -109.188 Base-Backbone interact. energy: 0.513 local terms energy: -97.175677 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -31.003 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: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -327.517201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.517201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.947871 (E_RNA) where: Base-Base interactions energy: -214.254 where: short stacking energy: -101.067 Base-Backbone interact. energy: 0.442 local terms energy: -114.135912 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -262.714328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.714328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.174112 (E_RNA) where: Base-Base interactions energy: -172.823 where: short stacking energy: -89.919 Base-Backbone interact. energy: -1.451 local terms energy: -88.901039 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -261.021978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.021978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.152813 (E_RNA) where: Base-Base interactions energy: -164.791 where: short stacking energy: -73.771 Base-Backbone interact. energy: -0.367 local terms energy: -95.994655 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -16.181 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: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -407.108521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.108521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.202385 (E_RNA) where: Base-Base interactions energy: -273.196 where: short stacking energy: -134.044 Base-Backbone interact. energy: 0.073 local terms energy: -134.079507 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -39.459 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: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -387.358674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.358674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.446752 (E_RNA) where: Base-Base interactions energy: -256.438 where: short stacking energy: -117.529 Base-Backbone interact. energy: -1.017 local terms energy: -129.991849 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -377.260699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.260699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.260699 (E_RNA) where: Base-Base interactions energy: -251.798 where: short stacking energy: -128.696 Base-Backbone interact. energy: -0.048 local terms energy: -125.415021 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: -0.000 (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: 302 Temperature: 1.050000 Total energy: -344.630729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.630729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.742274 (E_RNA) where: Base-Base interactions energy: -234.596 where: short stacking energy: -102.650 Base-Backbone interact. energy: -1.709 local terms energy: -108.437015 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -21.853 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: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -381.564433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.564433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.621929 (E_RNA) where: Base-Base interactions energy: -263.786 where: short stacking energy: -125.705 Base-Backbone interact. energy: -0.113 local terms energy: -117.722308 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -34.482 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: 302 Temperature: 1.150000 Total energy: -334.572168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.572168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.719534 (E_RNA) where: Base-Base interactions energy: -213.425 where: short stacking energy: -101.211 Base-Backbone interact. energy: -0.428 local terms energy: -120.866233 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -29.918 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -318.903505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.903505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.938700 (E_RNA) where: Base-Base interactions energy: -210.398 where: short stacking energy: -102.661 Base-Backbone interact. energy: -0.666 local terms energy: -107.874649 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -23.665 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: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -300.594121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.594121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.752787 (E_RNA) where: Base-Base interactions energy: -191.000 where: short stacking energy: -89.033 Base-Backbone interact. energy: -0.901 local terms energy: -108.852345 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -281.207716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.207716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.737225 (E_RNA) where: Base-Base interactions energy: -184.509 where: short stacking energy: -90.418 Base-Backbone interact. energy: -0.078 local terms energy: -97.150412 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -17.557 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -253.682921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.682921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.907802 (E_RNA) where: Base-Base interactions energy: -152.551 where: short stacking energy: -66.467 Base-Backbone interact. energy: -0.306 local terms energy: -101.050244 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -404.542675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.542675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.690967 (E_RNA) where: Base-Base interactions energy: -275.953 where: short stacking energy: -130.491 Base-Backbone interact. energy: -0.401 local terms energy: -128.336599 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -398.137039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.137039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.295901 (E_RNA) where: Base-Base interactions energy: -268.327 where: short stacking energy: -125.664 Base-Backbone interact. energy: -0.903 local terms energy: -129.065741 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -394.116578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.116578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.172275 (E_RNA) where: Base-Base interactions energy: -264.064 where: short stacking energy: -131.989 Base-Backbone interact. energy: -0.768 local terms energy: -129.340289 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -36.900 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: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -397.067689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.067689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.147453 (E_RNA) where: Base-Base interactions energy: -266.742 where: short stacking energy: -134.184 Base-Backbone interact. energy: -0.603 local terms energy: -129.803042 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -40.754 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: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -317.224332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.224332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.321640 (E_RNA) where: Base-Base interactions energy: -202.157 where: short stacking energy: -92.805 Base-Backbone interact. energy: -0.104 local terms energy: -115.061366 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -325.172115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.172115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.451663 (E_RNA) where: Base-Base interactions energy: -211.087 where: short stacking energy: -95.003 Base-Backbone interact. energy: -0.148 local terms energy: -114.217203 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -309.372644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.372644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.446531 (E_RNA) where: Base-Base interactions energy: -199.165 where: short stacking energy: -85.244 Base-Backbone interact. energy: -0.509 local terms energy: -109.772387 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -296.665312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.665312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.913569 (E_RNA) where: Base-Base interactions energy: -184.311 where: short stacking energy: -100.086 Base-Backbone interact. energy: -0.633 local terms energy: -111.969232 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -284.863606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.863606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.011039 (E_RNA) where: Base-Base interactions energy: -191.871 where: short stacking energy: -92.168 Base-Backbone interact. energy: 0.268 local terms energy: -93.408499 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -23.616 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: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -276.455616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.455616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.695704 (E_RNA) where: Base-Base interactions energy: -179.507 where: short stacking energy: -92.059 Base-Backbone interact. energy: 0.416 local terms energy: -97.604694 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -409.493246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.493246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.515891 (E_RNA) where: Base-Base interactions energy: -272.759 where: short stacking energy: -133.331 Base-Backbone interact. energy: -0.038 local terms energy: -136.719781 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -40.623 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: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -400.312301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.312301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.351905 (E_RNA) where: Base-Base interactions energy: -266.579 where: short stacking energy: -125.609 Base-Backbone interact. energy: -0.450 local terms energy: -133.323517 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -387.763222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.763222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.055012 (E_RNA) where: Base-Base interactions energy: -260.088 where: short stacking energy: -116.718 Base-Backbone interact. energy: -0.308 local terms energy: -127.659687 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -35.343 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: 304 Temperature: 1.050000 Total energy: -373.627433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.627433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.861591 (E_RNA) where: Base-Base interactions energy: -257.177 where: short stacking energy: -121.527 Base-Backbone interact. energy: -0.136 local terms energy: -116.547846 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -354.387259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.387259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.640884 (E_RNA) where: Base-Base interactions energy: -224.865 where: short stacking energy: -120.820 Base-Backbone interact. energy: 0.065 local terms energy: -129.840659 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -294.569949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.569949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.814392 (E_RNA) where: Base-Base interactions energy: -186.457 where: short stacking energy: -98.199 Base-Backbone interact. energy: -0.080 local terms energy: -108.277177 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -23.158 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: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -302.672992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.672992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.797449 (E_RNA) where: Base-Base interactions energy: -198.571 where: short stacking energy: -87.869 Base-Backbone interact. energy: -0.329 local terms energy: -103.897676 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -286.564764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.564764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.730823 (E_RNA) where: Base-Base interactions energy: -174.825 where: short stacking energy: -85.029 Base-Backbone interact. energy: -0.190 local terms energy: -111.716165 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -20.845 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: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -273.698789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.698789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.904172 (E_RNA) where: Base-Base interactions energy: -170.978 where: short stacking energy: -75.292 Base-Backbone interact. energy: -0.747 local terms energy: -102.179190 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -15.179 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: 304 Temperature: 1.350000 Total energy: -276.857063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.857063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.108261 (E_RNA) where: Base-Base interactions energy: -170.915 where: short stacking energy: -84.960 Base-Backbone interact. energy: 0.368 local terms energy: -106.560440 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -25.048 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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -406.048365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.048365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.213667 (E_RNA) where: Base-Base interactions energy: -273.036 where: short stacking energy: -129.041 Base-Backbone interact. energy: -1.790 local terms energy: -131.387320 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -41.629 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: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -395.126668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.126668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.167969 (E_RNA) where: Base-Base interactions energy: -264.304 where: short stacking energy: -126.889 Base-Backbone interact. energy: -0.233 local terms energy: -130.630759 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -38.812 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: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -399.958101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.958101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.028688 (E_RNA) where: Base-Base interactions energy: -272.382 where: short stacking energy: -129.890 Base-Backbone interact. energy: -1.175 local terms energy: -126.471640 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -37.136 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: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -380.070105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.070105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.233283 (E_RNA) where: Base-Base interactions energy: -255.408 where: short stacking energy: -118.327 Base-Backbone interact. energy: -0.341 local terms energy: -124.484860 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -375.249627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.249627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.452485 (E_RNA) where: Base-Base interactions energy: -262.527 where: short stacking energy: -117.019 Base-Backbone interact. energy: -0.502 local terms energy: -112.423039 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -30.823 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: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -320.349950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.349950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.444909 (E_RNA) where: Base-Base interactions energy: -208.638 where: short stacking energy: -102.486 Base-Backbone interact. energy: -0.908 local terms energy: -110.899702 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -26.976 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: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -296.488750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.488750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.668306 (E_RNA) where: Base-Base interactions energy: -192.639 where: short stacking energy: -90.108 Base-Backbone interact. energy: -0.070 local terms energy: -103.960071 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -308.074655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.074655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.206896 (E_RNA) where: Base-Base interactions energy: -208.128 where: short stacking energy: -98.363 Base-Backbone interact. energy: -0.039 local terms energy: -100.040083 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -267.374756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.374756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.597145 (E_RNA) where: Base-Base interactions energy: -173.867 where: short stacking energy: -74.334 Base-Backbone interact. energy: 0.866 local terms energy: -94.596282 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -14.193 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: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -265.315919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.315919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.476971 (E_RNA) where: Base-Base interactions energy: -171.741 where: short stacking energy: -88.283 Base-Backbone interact. energy: -0.963 local terms energy: -92.772691 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -20.063 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: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -410.831188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.831188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.831188 (E_RNA) where: Base-Base interactions energy: -276.589 where: short stacking energy: -131.753 Base-Backbone interact. energy: -0.035 local terms energy: -134.207015 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -38.213 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: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -390.731207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.731207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.765621 (E_RNA) where: Base-Base interactions energy: -260.466 where: short stacking energy: -122.448 Base-Backbone interact. energy: -1.155 local terms energy: -129.144761 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -35.525 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: 306 Temperature: 1.000000 Total energy: -377.378957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.378957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.510012 (E_RNA) where: Base-Base interactions energy: -255.661 where: short stacking energy: -113.761 Base-Backbone interact. energy: -0.184 local terms energy: -121.664668 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -32.052 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: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -377.165656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.165656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.319556 (E_RNA) where: Base-Base interactions energy: -248.970 where: short stacking energy: -121.088 Base-Backbone interact. energy: -0.152 local terms energy: -128.198260 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -36.167 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: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -356.232915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.232915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.356436 (E_RNA) where: Base-Base interactions energy: -230.866 where: short stacking energy: -117.469 Base-Backbone interact. energy: -0.008 local terms energy: -125.483000 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -310.116364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.116364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.148940 (E_RNA) where: Base-Base interactions energy: -204.377 where: short stacking energy: -90.784 Base-Backbone interact. energy: 0.820 local terms energy: -106.591973 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -16.832 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: 306 Temperature: 1.200000 Total energy: -324.861551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.861551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.922763 (E_RNA) where: Base-Base interactions energy: -210.513 where: short stacking energy: -103.166 Base-Backbone interact. energy: -0.652 local terms energy: -113.757871 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -29.502 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: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -306.322479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.322479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.668064 (E_RNA) where: Base-Base interactions energy: -190.987 where: short stacking energy: -91.783 Base-Backbone interact. energy: -0.042 local terms energy: -115.639414 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -263.360344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.360344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.848132 (E_RNA) where: Base-Base interactions energy: -159.085 where: short stacking energy: -79.558 Base-Backbone interact. energy: -0.426 local terms energy: -104.337271 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -253.499540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.499540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.037553 (E_RNA) where: Base-Base interactions energy: -160.725 where: short stacking energy: -79.644 Base-Backbone interact. energy: -0.344 local terms energy: -92.968508 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -410.500905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.500905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.643639 (E_RNA) where: Base-Base interactions energy: -273.763 where: short stacking energy: -136.342 Base-Backbone interact. energy: -0.056 local terms energy: -136.824580 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -391.963446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.963446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.963446 (E_RNA) where: Base-Base interactions energy: -265.276 where: short stacking energy: -125.533 Base-Backbone interact. energy: -0.184 local terms energy: -126.503410 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.000 (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: 307 Temperature: 1.000000 Total energy: -398.579660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.579660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.644270 (E_RNA) where: Base-Base interactions energy: -265.360 where: short stacking energy: -128.018 Base-Backbone interact. energy: -0.167 local terms energy: -133.117418 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -37.631 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: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -382.567928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.567928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.591290 (E_RNA) where: Base-Base interactions energy: -255.955 where: short stacking energy: -125.862 Base-Backbone interact. energy: 0.641 local terms energy: -127.277046 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -36.528 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: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -371.328484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.328484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.335626 (E_RNA) where: Base-Base interactions energy: -250.431 where: short stacking energy: -117.562 Base-Backbone interact. energy: -0.282 local terms energy: -120.622858 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -33.105 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: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -332.174067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.174067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.220977 (E_RNA) where: Base-Base interactions energy: -226.254 where: short stacking energy: -112.240 Base-Backbone interact. energy: -0.179 local terms energy: -105.788431 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -25.412 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: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -299.958785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.958785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.041274 (E_RNA) where: Base-Base interactions energy: -202.797 where: short stacking energy: -85.392 Base-Backbone interact. energy: -0.080 local terms energy: -97.163662 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -20.944 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: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -257.101499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.101499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.194041 (E_RNA) where: Base-Base interactions energy: -156.797 where: short stacking energy: -81.017 Base-Backbone interact. energy: -0.179 local terms energy: -100.217704 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -21.318 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -280.834427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.834427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.017031 (E_RNA) where: Base-Base interactions energy: -185.813 where: short stacking energy: -97.310 Base-Backbone interact. energy: -0.250 local terms energy: -94.954559 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -275.786189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.786189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.786189 (E_RNA) where: Base-Base interactions energy: -183.255 where: short stacking energy: -80.128 Base-Backbone interact. energy: -0.296 local terms energy: -92.235056 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: -0.000 (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: 308 Temperature: 0.900000 Total energy: -408.315382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.315382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.315382 (E_RNA) where: Base-Base interactions energy: -274.797 where: short stacking energy: -127.326 Base-Backbone interact. energy: -0.889 local terms energy: -132.630185 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -36.374 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: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -406.175541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.175541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.268795 (E_RNA) where: Base-Base interactions energy: -270.478 where: short stacking energy: -131.481 Base-Backbone interact. energy: -0.925 local terms energy: -134.865735 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -37.904 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: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -393.259179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.259179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.346664 (E_RNA) where: Base-Base interactions energy: -265.012 where: short stacking energy: -129.936 Base-Backbone interact. energy: -0.190 local terms energy: -128.144852 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -32.440 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: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -372.746580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.746580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.751410 (E_RNA) where: Base-Base interactions energy: -253.820 where: short stacking energy: -120.540 Base-Backbone interact. energy: -0.065 local terms energy: -118.867008 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -365.192552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.192552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.389749 (E_RNA) where: Base-Base interactions energy: -254.403 where: short stacking energy: -126.011 Base-Backbone interact. energy: -0.004 local terms energy: -110.983665 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -347.148772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.148772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.149489 (E_RNA) where: Base-Base interactions energy: -232.572 where: short stacking energy: -105.071 Base-Backbone interact. energy: -0.024 local terms energy: -114.553401 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -28.996 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: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -288.453954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.453954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.662038 (E_RNA) where: Base-Base interactions energy: -189.809 where: short stacking energy: -92.021 Base-Backbone interact. energy: -0.287 local terms energy: -98.566738 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -22.508 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: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -291.132064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.132064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.170430 (E_RNA) where: Base-Base interactions energy: -185.354 where: short stacking energy: -96.792 Base-Backbone interact. energy: -0.802 local terms energy: -105.015233 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -271.956686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.956686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.149290 (E_RNA) where: Base-Base interactions energy: -179.844 where: short stacking energy: -89.281 Base-Backbone interact. energy: -0.474 local terms energy: -91.831277 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -14.757 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: 308 Temperature: 1.350000 Total energy: -272.147079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.147079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.468376 (E_RNA) where: Base-Base interactions energy: -179.030 where: short stacking energy: -87.247 Base-Backbone interact. energy: -0.204 local terms energy: -93.234949 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -17.450 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: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -413.271879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.271879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.278087 (E_RNA) where: Base-Base interactions energy: -276.595 where: short stacking energy: -125.628 Base-Backbone interact. energy: -1.316 local terms energy: -135.366899 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -38.827 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -403.570298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.570298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.595223 (E_RNA) where: Base-Base interactions energy: -274.119 where: short stacking energy: -123.647 Base-Backbone interact. energy: 1.580 local terms energy: -131.056625 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -38.679 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: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -386.553230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.553230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.757034 (E_RNA) where: Base-Base interactions energy: -259.037 where: short stacking energy: -129.443 Base-Backbone interact. energy: -0.001 local terms energy: -127.719109 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -383.136346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.136346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.247425 (E_RNA) where: Base-Base interactions energy: -262.132 where: short stacking energy: -130.553 Base-Backbone interact. energy: -1.318 local terms energy: -119.797807 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -36.437 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: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -365.518996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.518996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.589350 (E_RNA) where: Base-Base interactions energy: -237.753 where: short stacking energy: -109.736 Base-Backbone interact. energy: -0.004 local terms energy: -127.832104 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -359.647481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.647481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.647481 (E_RNA) where: Base-Base interactions energy: -253.106 where: short stacking energy: -115.160 Base-Backbone interact. energy: -0.092 local terms energy: -106.449987 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -34.630 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: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -295.001869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.001869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.066070 (E_RNA) where: Base-Base interactions energy: -196.846 where: short stacking energy: -96.838 Base-Backbone interact. energy: -0.187 local terms energy: -98.033001 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -22.634 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: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -282.269800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.269800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.331099 (E_RNA) where: Base-Base interactions energy: -188.575 where: short stacking energy: -84.333 Base-Backbone interact. energy: 0.984 local terms energy: -94.740007 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -18.268 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: 309 Temperature: 1.300000 Total energy: -281.708006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.708006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.913377 (E_RNA) where: Base-Base interactions energy: -186.988 where: short stacking energy: -97.608 Base-Backbone interact. energy: -1.452 local terms energy: -93.472898 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -25.815 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: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -296.993797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.993797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.041671 (E_RNA) where: Base-Base interactions energy: -198.500 where: short stacking energy: -90.960 Base-Backbone interact. energy: 0.385 local terms energy: -98.927204 where: bonds (distance) C4'-P energy: -9.928 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -26.588 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: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -401.760721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.760721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.760721 (E_RNA) where: Base-Base interactions energy: -278.005 where: short stacking energy: -125.186 Base-Backbone interact. energy: -0.629 local terms energy: -123.126422 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.000 (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: 310 Temperature: 0.950000 Total energy: -392.905140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.905140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.013095 (E_RNA) where: Base-Base interactions energy: -269.155 where: short stacking energy: -125.723 Base-Backbone interact. energy: -0.125 local terms energy: -123.732757 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -36.710 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: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -385.779829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.779829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.800428 (E_RNA) where: Base-Base interactions energy: -255.653 where: short stacking energy: -116.813 Base-Backbone interact. energy: -1.058 local terms energy: -129.089897 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -33.833 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: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -353.671946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.671946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.702870 (E_RNA) where: Base-Base interactions energy: -231.089 where: short stacking energy: -111.931 Base-Backbone interact. energy: -0.667 local terms energy: -121.946788 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -29.222 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: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -355.973169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.973169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.981430 (E_RNA) where: Base-Base interactions energy: -250.691 where: short stacking energy: -112.673 Base-Backbone interact. energy: -0.442 local terms energy: -104.848029 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -24.155 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: 310 Temperature: 1.150000 Total energy: -334.660224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.660224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.003651 (E_RNA) where: Base-Base interactions energy: -225.221 where: short stacking energy: -99.631 Base-Backbone interact. energy: -0.143 local terms energy: -109.639203 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -322.585478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.585478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.886040 (E_RNA) where: Base-Base interactions energy: -226.224 where: short stacking energy: -98.422 Base-Backbone interact. energy: -0.274 local terms energy: -96.388289 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -320.282493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.282493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.376326 (E_RNA) where: Base-Base interactions energy: -205.967 where: short stacking energy: -94.875 Base-Backbone interact. energy: -0.026 local terms energy: -114.382862 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -319.799906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.799906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.804297 (E_RNA) where: Base-Base interactions energy: -217.968 where: short stacking energy: -102.409 Base-Backbone interact. energy: -0.050 local terms energy: -101.786122 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -33.405 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: 310 Temperature: 1.350000 Total energy: -251.748367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.748367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.067099 (E_RNA) where: Base-Base interactions energy: -158.395 where: short stacking energy: -75.884 Base-Backbone interact. energy: -0.077 local terms energy: -93.594429 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -14.241 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: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -402.770070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.770070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.813991 (E_RNA) where: Base-Base interactions energy: -271.647 where: short stacking energy: -132.068 Base-Backbone interact. energy: -0.122 local terms energy: -131.044781 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -406.665349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.665349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.685963 (E_RNA) where: Base-Base interactions energy: -271.784 where: short stacking energy: -134.274 Base-Backbone interact. energy: -0.005 local terms energy: -134.896824 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -38.464 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: 311 Temperature: 1.000000 Total energy: -388.157814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.157814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.384003 (E_RNA) where: Base-Base interactions energy: -257.326 where: short stacking energy: -119.862 Base-Backbone interact. energy: -0.695 local terms energy: -130.363479 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -34.265 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: 311 Temperature: 1.050000 Total energy: -374.874309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.874309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.885715 (E_RNA) where: Base-Base interactions energy: -259.303 where: short stacking energy: -121.821 Base-Backbone interact. energy: 0.712 local terms energy: -116.294905 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -359.588963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.588963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.673864 (E_RNA) where: Base-Base interactions energy: -248.174 where: short stacking energy: -102.903 Base-Backbone interact. energy: -0.797 local terms energy: -110.702835 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -343.293990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.293990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.372371 (E_RNA) where: Base-Base interactions energy: -227.964 where: short stacking energy: -110.712 Base-Backbone interact. energy: 0.287 local terms energy: -115.696137 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -30.672 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: 311 Temperature: 1.200000 Total energy: -295.631588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.631588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.700974 (E_RNA) where: Base-Base interactions energy: -189.377 where: short stacking energy: -92.066 Base-Backbone interact. energy: 0.826 local terms energy: -107.149539 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -22.269 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: 311 Temperature: 1.250000 Total energy: -328.713540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.713540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.831925 (E_RNA) where: Base-Base interactions energy: -225.196 where: short stacking energy: -101.408 Base-Backbone interact. energy: -0.194 local terms energy: -103.442393 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -28.059 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: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -300.345782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.345782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.483089 (E_RNA) where: Base-Base interactions energy: -212.699 where: short stacking energy: -82.461 Base-Backbone interact. energy: -0.447 local terms energy: -87.337526 where: bonds (distance) C4'-P energy: -10.776 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -18.654 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: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -279.092175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.092175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.183996 (E_RNA) where: Base-Base interactions energy: -191.601 where: short stacking energy: -76.858 Base-Backbone interact. energy: -0.219 local terms energy: -87.364247 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -16.177 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: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -414.838664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.838664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.936702 (E_RNA) where: Base-Base interactions energy: -275.486 where: short stacking energy: -131.872 Base-Backbone interact. energy: -0.064 local terms energy: -139.387028 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -40.963 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: 312 Temperature: 0.950000 Total energy: -401.022023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.022023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.148996 (E_RNA) where: Base-Base interactions energy: -279.449 where: short stacking energy: -123.995 Base-Backbone interact. energy: -1.487 local terms energy: -120.213366 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -37.958 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: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -377.370420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.370420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.670307 (E_RNA) where: Base-Base interactions energy: -239.481 where: short stacking energy: -119.040 Base-Backbone interact. energy: -0.001 local terms energy: -138.188220 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -378.036122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.036122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.077034 (E_RNA) where: Base-Base interactions energy: -264.105 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.150 local terms energy: -113.821932 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -33.963 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: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -336.943628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.943628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.969257 (E_RNA) where: Base-Base interactions energy: -227.947 where: short stacking energy: -110.921 Base-Backbone interact. energy: -0.124 local terms energy: -108.898220 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -23.890 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: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -333.293870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.293870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.360292 (E_RNA) where: Base-Base interactions energy: -222.574 where: short stacking energy: -104.792 Base-Backbone interact. energy: -0.727 local terms energy: -110.059151 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -30.741 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -335.693677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.693677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.725796 (E_RNA) where: Base-Base interactions energy: -225.291 where: short stacking energy: -114.788 Base-Backbone interact. energy: -0.068 local terms energy: -110.366307 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -27.047 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: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -328.945167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.945167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.039706 (E_RNA) where: Base-Base interactions energy: -222.594 where: short stacking energy: -101.591 Base-Backbone interact. energy: -0.164 local terms energy: -106.282537 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -27.675 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: 312 Temperature: 1.300000 Total energy: -277.665964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.665964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.838841 (E_RNA) where: Base-Base interactions energy: -172.038 where: short stacking energy: -87.041 Base-Backbone interact. energy: -1.411 local terms energy: -104.389444 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -279.298135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.298135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.591095 (E_RNA) where: Base-Base interactions energy: -176.719 where: short stacking energy: -88.543 Base-Backbone interact. energy: -1.074 local terms energy: -101.798271 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -26.427 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: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -422.018215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.018215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.090190 (E_RNA) where: Base-Base interactions energy: -283.831 where: short stacking energy: -142.950 Base-Backbone interact. energy: -0.540 local terms energy: -137.719708 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -38.757 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: 313 Temperature: 0.950000 Total energy: -379.442695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.442695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.596587 (E_RNA) where: Base-Base interactions energy: -253.308 where: short stacking energy: -127.716 Base-Backbone interact. energy: -0.363 local terms energy: -125.925645 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -33.846 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -389.358244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.358244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.433061 (E_RNA) where: Base-Base interactions energy: -262.641 where: short stacking energy: -111.466 Base-Backbone interact. energy: -0.122 local terms energy: -126.670130 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -32.784 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: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -382.578261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.578261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.620463 (E_RNA) where: Base-Base interactions energy: -258.626 where: short stacking energy: -129.259 Base-Backbone interact. energy: -0.086 local terms energy: -123.908610 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -37.160 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: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -332.479739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.479739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.662540 (E_RNA) where: Base-Base interactions energy: -220.009 where: short stacking energy: -99.227 Base-Backbone interact. energy: -0.799 local terms energy: -111.854746 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -357.383826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.383826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.572423 (E_RNA) where: Base-Base interactions energy: -246.737 where: short stacking energy: -115.902 Base-Backbone interact. energy: -0.823 local terms energy: -110.012915 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -29.671 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -335.530593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.530593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.600953 (E_RNA) where: Base-Base interactions energy: -233.063 where: short stacking energy: -111.007 Base-Backbone interact. energy: -0.690 local terms energy: -101.848515 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -28.726 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: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -294.709922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.709922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.714105 (E_RNA) where: Base-Base interactions energy: -197.415 where: short stacking energy: -90.641 Base-Backbone interact. energy: -0.589 local terms energy: -96.710096 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -25.239 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: 313 Temperature: 1.300000 Total energy: -251.983375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.983375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.059758 (E_RNA) where: Base-Base interactions energy: -168.632 where: short stacking energy: -82.055 Base-Backbone interact. energy: -0.451 local terms energy: -82.976305 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -12.820 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: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -278.035566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.035566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.083201 (E_RNA) where: Base-Base interactions energy: -178.599 where: short stacking energy: -88.005 Base-Backbone interact. energy: -0.024 local terms energy: -99.460117 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -24.984 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: 314 Temperature: 0.900000 Total energy: -398.115180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.115180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.147980 (E_RNA) where: Base-Base interactions energy: -268.787 where: short stacking energy: -134.738 Base-Backbone interact. energy: -0.157 local terms energy: -129.204149 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -408.032739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.032739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.115951 (E_RNA) where: Base-Base interactions energy: -269.536 where: short stacking energy: -129.534 Base-Backbone interact. energy: -0.268 local terms energy: -138.312027 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -394.832927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.832927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.903397 (E_RNA) where: Base-Base interactions energy: -263.725 where: short stacking energy: -130.482 Base-Backbone interact. energy: -0.008 local terms energy: -131.170920 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -37.702 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: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -377.205500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.205500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.386407 (E_RNA) where: Base-Base interactions energy: -238.936 where: short stacking energy: -114.980 Base-Backbone interact. energy: -0.587 local terms energy: -137.863378 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -35.796 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: 314 Temperature: 1.100000 Total energy: -369.743755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.743755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.765701 (E_RNA) where: Base-Base interactions energy: -254.092 where: short stacking energy: -117.715 Base-Backbone interact. energy: -0.612 local terms energy: -115.061784 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -35.623 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: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -334.147344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.147344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.335294 (E_RNA) where: Base-Base interactions energy: -227.549 where: short stacking energy: -116.262 Base-Backbone interact. energy: -0.329 local terms energy: -106.457709 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -27.255 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: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -315.370278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.370278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.536776 (E_RNA) where: Base-Base interactions energy: -214.663 where: short stacking energy: -94.530 Base-Backbone interact. energy: -0.734 local terms energy: -100.139661 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -258.291972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.291972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.500968 (E_RNA) where: Base-Base interactions energy: -161.849 where: short stacking energy: -81.929 Base-Backbone interact. energy: -0.025 local terms energy: -96.626574 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -15.498 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -262.021713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.021713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.139723 (E_RNA) where: Base-Base interactions energy: -173.132 where: short stacking energy: -82.539 Base-Backbone interact. energy: 0.859 local terms energy: -89.866148 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -15.060 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -278.001204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.001204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.005540 (E_RNA) where: Base-Base interactions energy: -192.138 where: short stacking energy: -81.107 Base-Backbone interact. energy: -1.511 local terms energy: -84.356905 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -16.450 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: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -397.337214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.337214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.413800 (E_RNA) where: Base-Base interactions energy: -270.287 where: short stacking energy: -127.127 Base-Backbone interact. energy: -1.468 local terms energy: -125.659278 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -401.094742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.094742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.142467 (E_RNA) where: Base-Base interactions energy: -269.332 where: short stacking energy: -133.767 Base-Backbone interact. energy: -0.835 local terms energy: -130.975848 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -390.900708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.900708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.014548 (E_RNA) where: Base-Base interactions energy: -263.986 where: short stacking energy: -129.805 Base-Backbone interact. energy: -0.609 local terms energy: -126.419430 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -364.830682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.830682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.859837 (E_RNA) where: Base-Base interactions energy: -253.835 where: short stacking energy: -121.857 Base-Backbone interact. energy: -0.597 local terms energy: -110.427191 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -28.346 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: 315 Temperature: 1.100000 Total energy: -378.352348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.352348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.488957 (E_RNA) where: Base-Base interactions energy: -255.527 where: short stacking energy: -122.300 Base-Backbone interact. energy: -1.664 local terms energy: -121.297882 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -312.236382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.236382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.368920 (E_RNA) where: Base-Base interactions energy: -207.685 where: short stacking energy: -98.669 Base-Backbone interact. energy: -0.943 local terms energy: -103.741023 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -305.692296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.692296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.753308 (E_RNA) where: Base-Base interactions energy: -195.302 where: short stacking energy: -100.262 Base-Backbone interact. energy: 2.583 local terms energy: -113.034068 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -20.625 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: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -269.614900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.614900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.851818 (E_RNA) where: Base-Base interactions energy: -179.867 where: short stacking energy: -89.479 Base-Backbone interact. energy: -1.594 local terms energy: -88.391276 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -13.959 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: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -274.268438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.268438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.283191 (E_RNA) where: Base-Base interactions energy: -175.757 where: short stacking energy: -86.708 Base-Backbone interact. energy: -0.105 local terms energy: -98.420900 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -23.572 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: 315 Temperature: 1.350000 Total energy: -275.655657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.655657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.871274 (E_RNA) where: Base-Base interactions energy: -177.859 where: short stacking energy: -81.153 Base-Backbone interact. energy: -0.434 local terms energy: -97.578855 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -17.040 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: 316 Temperature: 0.900000 Total energy: -409.350200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.350200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.557604 (E_RNA) where: Base-Base interactions energy: -274.346 where: short stacking energy: -144.408 Base-Backbone interact. energy: -0.044 local terms energy: -135.167626 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -400.081938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.081938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.084167 (E_RNA) where: Base-Base interactions energy: -280.109 where: short stacking energy: -131.878 Base-Backbone interact. energy: -0.216 local terms energy: -119.759249 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -36.097 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: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -384.796485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.796485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.796485 (E_RNA) where: Base-Base interactions energy: -254.750 where: short stacking energy: -121.724 Base-Backbone interact. energy: -0.082 local terms energy: -129.964323 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: -0.000 (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: 316 Temperature: 1.050000 Total energy: -398.163531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.163531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.189889 (E_RNA) where: Base-Base interactions energy: -266.858 where: short stacking energy: -129.632 Base-Backbone interact. energy: -1.299 local terms energy: -130.032703 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -39.576 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -353.460702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.460702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.585919 (E_RNA) where: Base-Base interactions energy: -238.727 where: short stacking energy: -119.078 Base-Backbone interact. energy: -0.022 local terms energy: -114.836718 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -348.596379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.596379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.610022 (E_RNA) where: Base-Base interactions energy: -233.890 where: short stacking energy: -102.343 Base-Backbone interact. energy: -0.577 local terms energy: -114.142823 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -29.907 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: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -296.034430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.034430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.122651 (E_RNA) where: Base-Base interactions energy: -208.111 where: short stacking energy: -91.433 Base-Backbone interact. energy: -0.631 local terms energy: -87.380171 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -16.876 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: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -281.595107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.595107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.595306 (E_RNA) where: Base-Base interactions energy: -179.412 where: short stacking energy: -82.961 Base-Backbone interact. energy: -0.169 local terms energy: -102.014477 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 0.000 (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: 316 Temperature: 1.300000 Total energy: -292.175978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.175978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.187007 (E_RNA) where: Base-Base interactions energy: -192.552 where: short stacking energy: -82.287 Base-Backbone interact. energy: -0.056 local terms energy: -99.579595 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -22.135 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: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -267.766869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.766869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.805542 (E_RNA) where: Base-Base interactions energy: -168.351 where: short stacking energy: -81.244 Base-Backbone interact. energy: -0.593 local terms energy: -98.860966 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -16.464 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: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -404.682774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.682774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.682774 (E_RNA) where: Base-Base interactions energy: -272.553 where: short stacking energy: -125.494 Base-Backbone interact. energy: -0.046 local terms energy: -132.083993 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -34.776 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: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -388.102413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.102413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.231578 (E_RNA) where: Base-Base interactions energy: -262.435 where: short stacking energy: -116.802 Base-Backbone interact. energy: 0.101 local terms energy: -125.898210 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -387.716782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.716782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.780043 (E_RNA) where: Base-Base interactions energy: -257.953 where: short stacking energy: -108.870 Base-Backbone interact. energy: -0.542 local terms energy: -129.285881 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -363.432443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.432443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.452003 (E_RNA) where: Base-Base interactions energy: -238.151 where: short stacking energy: -111.719 Base-Backbone interact. energy: -0.532 local terms energy: -124.768341 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -33.937 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: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -352.478247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.478247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.512773 (E_RNA) where: Base-Base interactions energy: -228.555 where: short stacking energy: -108.196 Base-Backbone interact. energy: 0.021 local terms energy: -123.978078 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -33.330 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: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -352.060693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.060693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.090693 (E_RNA) where: Base-Base interactions energy: -237.302 where: short stacking energy: -113.413 Base-Backbone interact. energy: -0.004 local terms energy: -114.784801 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -30.817 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: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -307.933044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.933044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.933044 (E_RNA) where: Base-Base interactions energy: -197.943 where: short stacking energy: -102.692 Base-Backbone interact. energy: 0.173 local terms energy: -110.163881 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -319.092348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.092348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.239592 (E_RNA) where: Base-Base interactions energy: -206.837 where: short stacking energy: -90.445 Base-Backbone interact. energy: -0.334 local terms energy: -112.067867 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -27.828 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: 317 Temperature: 1.300000 Total energy: -281.597027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.597027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.013370 (E_RNA) where: Base-Base interactions energy: -188.636 where: short stacking energy: -99.218 Base-Backbone interact. energy: -0.512 local terms energy: -92.865677 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -272.957222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.957222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.073408 (E_RNA) where: Base-Base interactions energy: -183.280 where: short stacking energy: -85.389 Base-Backbone interact. energy: -0.057 local terms energy: -89.736658 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -18.659 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: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -400.895030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.895030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.913600 (E_RNA) where: Base-Base interactions energy: -270.145 where: short stacking energy: -122.457 Base-Backbone interact. energy: -0.693 local terms energy: -130.075193 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -32.922 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: 318 Temperature: 0.950000 Total energy: -377.279517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.279517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.329603 (E_RNA) where: Base-Base interactions energy: -253.794 where: short stacking energy: -121.491 Base-Backbone interact. energy: -0.477 local terms energy: -123.058076 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -30.912 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: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -390.846301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.846301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.944095 (E_RNA) where: Base-Base interactions energy: -263.329 where: short stacking energy: -127.725 Base-Backbone interact. energy: -0.000 local terms energy: -127.614784 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -35.629 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: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -366.823511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.823511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.829392 (E_RNA) where: Base-Base interactions energy: -238.023 where: short stacking energy: -113.393 Base-Backbone interact. energy: -0.676 local terms energy: -128.130514 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -33.283 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: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -342.493577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.493577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.724456 (E_RNA) where: Base-Base interactions energy: -235.323 where: short stacking energy: -104.569 Base-Backbone interact. energy: -0.405 local terms energy: -106.996657 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -330.611163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.611163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.795927 (E_RNA) where: Base-Base interactions energy: -211.124 where: short stacking energy: -96.964 Base-Backbone interact. energy: -0.882 local terms energy: -118.789101 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -296.281685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.281685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.285346 (E_RNA) where: Base-Base interactions energy: -208.616 where: short stacking energy: -103.467 Base-Backbone interact. energy: 0.587 local terms energy: -88.256860 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -23.107 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: 318 Temperature: 1.250000 Total energy: -291.704542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.704542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.736018 (E_RNA) where: Base-Base interactions energy: -193.694 where: short stacking energy: -94.250 Base-Backbone interact. energy: -0.166 local terms energy: -97.875677 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -22.116 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: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -322.861592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.861592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.095693 (E_RNA) where: Base-Base interactions energy: -219.845 where: short stacking energy: -106.055 Base-Backbone interact. energy: -0.059 local terms energy: -103.191597 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -27.660 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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -249.606033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.606033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.732662 (E_RNA) where: Base-Base interactions energy: -159.194 where: short stacking energy: -74.569 Base-Backbone interact. energy: -0.478 local terms energy: -90.060558 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -409.848379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.848379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.866887 (E_RNA) where: Base-Base interactions energy: -277.079 where: short stacking energy: -121.953 Base-Backbone interact. energy: -0.156 local terms energy: -132.631854 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -37.041 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: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -398.260094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.260094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.280991 (E_RNA) where: Base-Base interactions energy: -263.578 where: short stacking energy: -128.505 Base-Backbone interact. energy: -0.441 local terms energy: -134.261770 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -37.077 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: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -377.186643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.186643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.244565 (E_RNA) where: Base-Base interactions energy: -244.372 where: short stacking energy: -128.307 Base-Backbone interact. energy: 0.772 local terms energy: -133.644722 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -366.231055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.231055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.504616 (E_RNA) where: Base-Base interactions energy: -246.851 where: short stacking energy: -120.998 Base-Backbone interact. energy: -0.169 local terms energy: -119.484196 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -367.184092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.184092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.199136 (E_RNA) where: Base-Base interactions energy: -247.015 where: short stacking energy: -116.036 Base-Backbone interact. energy: -0.208 local terms energy: -119.976614 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -331.913625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.913625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.085670 (E_RNA) where: Base-Base interactions energy: -219.217 where: short stacking energy: -105.564 Base-Backbone interact. energy: -0.030 local terms energy: -112.838708 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -29.197 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: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -300.582509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.582509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.627167 (E_RNA) where: Base-Base interactions energy: -200.126 where: short stacking energy: -93.354 Base-Backbone interact. energy: -1.050 local terms energy: -99.451423 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -21.609 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: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -321.805394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.805394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.004060 (E_RNA) where: Base-Base interactions energy: -219.983 where: short stacking energy: -103.103 Base-Backbone interact. energy: -0.030 local terms energy: -101.990746 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -264.514280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.514280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.529810 (E_RNA) where: Base-Base interactions energy: -168.353 where: short stacking energy: -76.762 Base-Backbone interact. energy: -0.712 local terms energy: -95.465070 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -14.715 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: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -270.600816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.600816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.789850 (E_RNA) where: Base-Base interactions energy: -188.600 where: short stacking energy: -92.677 Base-Backbone interact. energy: -0.737 local terms energy: -81.453298 where: bonds (distance) C4'-P energy: -9.997 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -20.804 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: 320 Temperature: 0.900000 Total energy: -405.541252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.541252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.566465 (E_RNA) where: Base-Base interactions energy: -271.005 where: short stacking energy: -129.476 Base-Backbone interact. energy: -0.318 local terms energy: -134.242919 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -39.493 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: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -399.768042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.768042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.829316 (E_RNA) where: Base-Base interactions energy: -272.209 where: short stacking energy: -127.824 Base-Backbone interact. energy: -0.208 local terms energy: -127.411745 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -37.106 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: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -367.515473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.515473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.731726 (E_RNA) where: Base-Base interactions energy: -235.818 where: short stacking energy: -116.574 Base-Backbone interact. energy: -0.059 local terms energy: -131.853916 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -348.249903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.249903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.250412 (E_RNA) where: Base-Base interactions energy: -236.676 where: short stacking energy: -116.429 Base-Backbone interact. energy: -0.338 local terms energy: -111.236033 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -28.271 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: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -354.437081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.437081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.880671 (E_RNA) where: Base-Base interactions energy: -241.094 where: short stacking energy: -119.170 Base-Backbone interact. energy: -0.485 local terms energy: -113.302164 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -382.848731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.848731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.019057 (E_RNA) where: Base-Base interactions energy: -256.545 where: short stacking energy: -112.638 Base-Backbone interact. energy: -0.061 local terms energy: -126.412501 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -38.430 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: 320 Temperature: 1.200000 Total energy: -304.759550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.759550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.038467 (E_RNA) where: Base-Base interactions energy: -203.165 where: short stacking energy: -101.478 Base-Backbone interact. energy: -0.015 local terms energy: -101.858089 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -26.631 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -268.666175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.666175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.044885 (E_RNA) where: Base-Base interactions energy: -168.980 where: short stacking energy: -84.024 Base-Backbone interact. energy: -1.300 local terms energy: -98.764503 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -17.168 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: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -306.169294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.169294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.279011 (E_RNA) where: Base-Base interactions energy: -207.019 where: short stacking energy: -101.031 Base-Backbone interact. energy: -0.103 local terms energy: -99.156285 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -23.640 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: 320 Temperature: 1.350000 Total energy: -260.470398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.470398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.727411 (E_RNA) where: Base-Base interactions energy: -168.761 where: short stacking energy: -80.935 Base-Backbone interact. energy: -0.569 local terms energy: -91.396888 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -17.092 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: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -403.307180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.307180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.403818 (E_RNA) where: Base-Base interactions energy: -271.765 where: short stacking energy: -133.094 Base-Backbone interact. energy: -0.113 local terms energy: -131.525581 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -397.425983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.425983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.488674 (E_RNA) where: Base-Base interactions energy: -265.745 where: short stacking energy: -122.339 Base-Backbone interact. energy: -0.268 local terms energy: -131.476251 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -35.288 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: 321 Temperature: 1.000000 Total energy: -378.905625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.905625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.143708 (E_RNA) where: Base-Base interactions energy: -251.088 where: short stacking energy: -120.038 Base-Backbone interact. energy: -1.279 local terms energy: -126.777259 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -353.907135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.907135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.907135 (E_RNA) where: Base-Base interactions energy: -234.007 where: short stacking energy: -118.750 Base-Backbone interact. energy: -0.069 local terms energy: -119.831699 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: -0.000 (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: 321 Temperature: 1.100000 Total energy: -342.842498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.842498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.879193 (E_RNA) where: Base-Base interactions energy: -228.223 where: short stacking energy: -111.078 Base-Backbone interact. energy: -0.567 local terms energy: -114.089408 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -370.220812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.220812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.266298 (E_RNA) where: Base-Base interactions energy: -250.613 where: short stacking energy: -115.576 Base-Backbone interact. energy: -0.783 local terms energy: -118.869641 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -37.022 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: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -308.891728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.891728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.034642 (E_RNA) where: Base-Base interactions energy: -200.982 where: short stacking energy: -95.219 Base-Backbone interact. energy: -0.065 local terms energy: -107.987367 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -23.740 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: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -324.585388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.585388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.854698 (E_RNA) where: Base-Base interactions energy: -210.173 where: short stacking energy: -98.231 Base-Backbone interact. energy: -0.419 local terms energy: -114.262810 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -284.604500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.604500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.635590 (E_RNA) where: Base-Base interactions energy: -191.225 where: short stacking energy: -91.413 Base-Backbone interact. energy: 0.452 local terms energy: -93.862473 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -15.063 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -260.380728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.380728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.586370 (E_RNA) where: Base-Base interactions energy: -167.330 where: short stacking energy: -83.729 Base-Backbone interact. energy: -0.734 local terms energy: -92.521969 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -17.033 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: 322 Temperature: 0.900000 Total energy: -408.053513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.053513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.280778 (E_RNA) where: Base-Base interactions energy: -273.136 where: short stacking energy: -125.010 Base-Backbone interact. energy: 1.515 local terms energy: -136.660190 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -401.741587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.741587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.756001 (E_RNA) where: Base-Base interactions energy: -273.014 where: short stacking energy: -133.557 Base-Backbone interact. energy: -0.567 local terms energy: -128.175300 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -34.319 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: 322 Temperature: 1.000000 Total energy: -387.671805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.671805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.730488 (E_RNA) where: Base-Base interactions energy: -259.198 where: short stacking energy: -126.147 Base-Backbone interact. energy: -0.088 local terms energy: -128.444254 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -36.013 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -333.716323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.716323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.728022 (E_RNA) where: Base-Base interactions energy: -217.978 where: short stacking energy: -107.781 Base-Backbone interact. energy: -0.363 local terms energy: -115.386451 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -367.844775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.844775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.849865 (E_RNA) where: Base-Base interactions energy: -251.449 where: short stacking energy: -115.825 Base-Backbone interact. energy: -0.029 local terms energy: -116.371497 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -36.204 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: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -338.157989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.157989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.290156 (E_RNA) where: Base-Base interactions energy: -226.660 where: short stacking energy: -108.837 Base-Backbone interact. energy: -1.520 local terms energy: -110.110508 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -31.571 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: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -317.915565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.915565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.099434 (E_RNA) where: Base-Base interactions energy: -211.345 where: short stacking energy: -97.449 Base-Backbone interact. energy: -0.106 local terms energy: -106.648393 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -26.933 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: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -309.093043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.093043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.234317 (E_RNA) where: Base-Base interactions energy: -201.517 where: short stacking energy: -95.811 Base-Backbone interact. energy: 0.011 local terms energy: -107.727509 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -273.522789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.522789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.691006 (E_RNA) where: Base-Base interactions energy: -177.495 where: short stacking energy: -66.337 Base-Backbone interact. energy: -0.740 local terms energy: -95.455548 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -18.893 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: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -256.915352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.915352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.026225 (E_RNA) where: Base-Base interactions energy: -169.567 where: short stacking energy: -82.070 Base-Backbone interact. energy: -0.688 local terms energy: -86.770981 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -14.951 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: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -404.178011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.178011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.244043 (E_RNA) where: Base-Base interactions energy: -279.676 where: short stacking energy: -128.603 Base-Backbone interact. energy: -0.217 local terms energy: -124.351514 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -32.233 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: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -391.005390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.005390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.056624 (E_RNA) where: Base-Base interactions energy: -263.541 where: short stacking energy: -120.186 Base-Backbone interact. energy: -0.015 local terms energy: -127.500714 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -32.751 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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -395.834261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.834261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.159767 (E_RNA) where: Base-Base interactions energy: -265.437 where: short stacking energy: -127.135 Base-Backbone interact. energy: -0.420 local terms energy: -130.302811 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -38.025 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: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -381.521920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.521920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.612978 (E_RNA) where: Base-Base interactions energy: -254.498 where: short stacking energy: -118.857 Base-Backbone interact. energy: -1.291 local terms energy: -125.823903 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -35.756 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -363.487497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.487497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.035316 (E_RNA) where: Base-Base interactions energy: -252.256 where: short stacking energy: -120.390 Base-Backbone interact. energy: -0.029 local terms energy: -111.749666 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -334.140068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.140068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.202155 (E_RNA) where: Base-Base interactions energy: -224.282 where: short stacking energy: -108.715 Base-Backbone interact. energy: 0.570 local terms energy: -110.489828 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -23.034 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: 323 Temperature: 1.200000 Total energy: -338.003271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.003271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.811461 (E_RNA) where: Base-Base interactions energy: -219.873 where: short stacking energy: -102.909 Base-Backbone interact. energy: -0.143 local terms energy: -118.795362 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -307.041167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.041167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.083118 (E_RNA) where: Base-Base interactions energy: -211.723 where: short stacking energy: -105.370 Base-Backbone interact. energy: -0.280 local terms energy: -95.080764 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -25.231 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: 323 Temperature: 1.300000 Total energy: -323.240630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.240630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.418352 (E_RNA) where: Base-Base interactions energy: -219.601 where: short stacking energy: -101.256 Base-Backbone interact. energy: 1.213 local terms energy: -105.030927 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -28.943 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: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -263.080964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.080964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.198386 (E_RNA) where: Base-Base interactions energy: -166.699 where: short stacking energy: -87.115 Base-Backbone interact. energy: -0.194 local terms energy: -96.305540 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -21.842 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: 324 Temperature: 0.900000 Total energy: -383.243658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.243658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.330151 (E_RNA) where: Base-Base interactions energy: -256.659 where: short stacking energy: -119.684 Base-Backbone interact. energy: -0.535 local terms energy: -126.136187 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -398.162169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.162169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.212557 (E_RNA) where: Base-Base interactions energy: -269.137 where: short stacking energy: -121.140 Base-Backbone interact. energy: -0.195 local terms energy: -128.880766 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -36.182 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: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -393.085825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.085825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.178563 (E_RNA) where: Base-Base interactions energy: -254.999 where: short stacking energy: -119.765 Base-Backbone interact. energy: -1.020 local terms energy: -137.159600 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -37.146 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: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -391.570542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.570542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.618557 (E_RNA) where: Base-Base interactions energy: -268.612 where: short stacking energy: -129.585 Base-Backbone interact. energy: 0.097 local terms energy: -123.103966 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -368.320278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.320278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.363127 (E_RNA) where: Base-Base interactions energy: -249.108 where: short stacking energy: -125.675 Base-Backbone interact. energy: -0.002 local terms energy: -119.252684 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -38.117 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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -346.087389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.087389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.104860 (E_RNA) where: Base-Base interactions energy: -232.883 where: short stacking energy: -118.415 Base-Backbone interact. energy: -0.129 local terms energy: -113.092205 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -33.672 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: 324 Temperature: 1.200000 Total energy: -341.114864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.114864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.239077 (E_RNA) where: Base-Base interactions energy: -231.450 where: short stacking energy: -102.628 Base-Backbone interact. energy: -0.825 local terms energy: -108.963533 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -303.040480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.040480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.133024 (E_RNA) where: Base-Base interactions energy: -210.305 where: short stacking energy: -95.002 Base-Backbone interact. energy: -0.479 local terms energy: -92.349115 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -22.461 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: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -304.330564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.330564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.623974 (E_RNA) where: Base-Base interactions energy: -203.425 where: short stacking energy: -94.135 Base-Backbone interact. energy: -0.179 local terms energy: -101.020453 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -301.584482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.584482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.657329 (E_RNA) where: Base-Base interactions energy: -201.917 where: short stacking energy: -84.801 Base-Backbone interact. energy: -0.682 local terms energy: -99.058229 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -25.521 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: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -406.604141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.604141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.604141 (E_RNA) where: Base-Base interactions energy: -276.094 where: short stacking energy: -136.755 Base-Backbone interact. energy: -0.515 local terms energy: -129.994537 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -40.961 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: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -392.698711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.698711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.767429 (E_RNA) where: Base-Base interactions energy: -267.715 where: short stacking energy: -118.659 Base-Backbone interact. energy: -0.641 local terms energy: -124.411279 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -31.257 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: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -397.385334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.385334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.401067 (E_RNA) where: Base-Base interactions energy: -266.825 where: short stacking energy: -123.419 Base-Backbone interact. energy: -0.510 local terms energy: -130.066115 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -35.624 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: 325 Temperature: 1.050000 Total energy: -388.350019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.350019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.447073 (E_RNA) where: Base-Base interactions energy: -262.674 where: short stacking energy: -119.477 Base-Backbone interact. energy: -1.924 local terms energy: -123.849019 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -35.859 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: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -391.530144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.530144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.676478 (E_RNA) where: Base-Base interactions energy: -261.776 where: short stacking energy: -127.257 Base-Backbone interact. energy: -1.187 local terms energy: -128.712955 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -41.403 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: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -341.680782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.680782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.721536 (E_RNA) where: Base-Base interactions energy: -233.204 where: short stacking energy: -117.699 Base-Backbone interact. energy: -0.266 local terms energy: -108.251736 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -315.249652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.249652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.411523 (E_RNA) where: Base-Base interactions energy: -205.624 where: short stacking energy: -91.772 Base-Backbone interact. energy: -0.105 local terms energy: -109.682782 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -29.474 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: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -320.890482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.890482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.095583 (E_RNA) where: Base-Base interactions energy: -207.038 where: short stacking energy: -90.564 Base-Backbone interact. energy: -0.311 local terms energy: -113.746536 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -303.476041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.476041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.501796 (E_RNA) where: Base-Base interactions energy: -204.437 where: short stacking energy: -92.123 Base-Backbone interact. energy: -0.061 local terms energy: -99.003523 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -27.298 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: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -253.881055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.881055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.174039 (E_RNA) where: Base-Base interactions energy: -158.291 where: short stacking energy: -82.405 Base-Backbone interact. energy: -0.913 local terms energy: -94.970591 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -15.254 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: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -407.085881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.085881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.091711 (E_RNA) where: Base-Base interactions energy: -270.941 where: short stacking energy: -130.705 Base-Backbone interact. energy: -0.832 local terms energy: -135.319077 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -39.599 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: 326 Temperature: 0.950000 Total energy: -398.395300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.395300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.494500 (E_RNA) where: Base-Base interactions energy: -273.164 where: short stacking energy: -132.031 Base-Backbone interact. energy: -0.026 local terms energy: -125.304733 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -386.049507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.049507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.235526 (E_RNA) where: Base-Base interactions energy: -260.066 where: short stacking energy: -121.188 Base-Backbone interact. energy: -0.051 local terms energy: -126.118610 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -38.056 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: 326 Temperature: 1.050000 Total energy: -367.432382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.432382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.477513 (E_RNA) where: Base-Base interactions energy: -241.014 where: short stacking energy: -118.003 Base-Backbone interact. energy: -0.538 local terms energy: -125.925832 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -34.479 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: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -388.975823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.975823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.104406 (E_RNA) where: Base-Base interactions energy: -260.311 where: short stacking energy: -137.970 Base-Backbone interact. energy: 0.581 local terms energy: -129.374013 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -40.822 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: 326 Temperature: 1.150000 Total energy: -336.119171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.119171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.119171 (E_RNA) where: Base-Base interactions energy: -226.031 where: short stacking energy: -101.114 Base-Backbone interact. energy: -0.144 local terms energy: -109.943702 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 0.000 (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: 326 Temperature: 1.200000 Total energy: -350.500611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.500611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.709081 (E_RNA) where: Base-Base interactions energy: -237.829 where: short stacking energy: -112.474 Base-Backbone interact. energy: -0.396 local terms energy: -112.484107 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -29.696 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: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -294.965551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.965551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.505453 (E_RNA) where: Base-Base interactions energy: -196.242 where: short stacking energy: -91.779 Base-Backbone interact. energy: -0.150 local terms energy: -99.112870 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -256.311241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.311241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.530198 (E_RNA) where: Base-Base interactions energy: -152.847 where: short stacking energy: -74.379 Base-Backbone interact. energy: -0.177 local terms energy: -103.506161 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -17.596 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: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -282.286768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.286768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.481072 (E_RNA) where: Base-Base interactions energy: -196.825 where: short stacking energy: -95.310 Base-Backbone interact. energy: -0.801 local terms energy: -84.855519 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -9.903 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -24.969 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: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -404.608320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.608320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.608320 (E_RNA) where: Base-Base interactions energy: -272.847 where: short stacking energy: -132.433 Base-Backbone interact. energy: -0.539 local terms energy: -131.222405 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -40.568 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: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -404.664219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.664219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.755781 (E_RNA) where: Base-Base interactions energy: -269.838 where: short stacking energy: -131.537 Base-Backbone interact. energy: -0.784 local terms energy: -134.134179 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -392.270082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.270082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.398001 (E_RNA) where: Base-Base interactions energy: -265.771 where: short stacking energy: -121.108 Base-Backbone interact. energy: -1.136 local terms energy: -125.490946 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -361.714458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.714458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.788924 (E_RNA) where: Base-Base interactions energy: -237.167 where: short stacking energy: -116.813 Base-Backbone interact. energy: -0.586 local terms energy: -124.035610 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -30.075 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: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -369.933281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.933281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.081095 (E_RNA) where: Base-Base interactions energy: -242.603 where: short stacking energy: -119.539 Base-Backbone interact. energy: -0.032 local terms energy: -127.445865 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -36.562 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: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -341.845835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.845835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.845835 (E_RNA) where: Base-Base interactions energy: -233.049 where: short stacking energy: -104.105 Base-Backbone interact. energy: -0.171 local terms energy: -108.625813 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -28.497 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: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -314.263668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.263668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.506959 (E_RNA) where: Base-Base interactions energy: -206.220 where: short stacking energy: -105.342 Base-Backbone interact. energy: -0.694 local terms energy: -107.593247 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -254.658566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.658566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.941027 (E_RNA) where: Base-Base interactions energy: -157.908 where: short stacking energy: -70.209 Base-Backbone interact. energy: 1.620 local terms energy: -98.652976 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -261.271106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.271106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.390972 (E_RNA) where: Base-Base interactions energy: -166.334 where: short stacking energy: -83.085 Base-Backbone interact. energy: -0.169 local terms energy: -94.888655 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -19.760 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: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -279.157019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.157019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.259459 (E_RNA) where: Base-Base interactions energy: -187.275 where: short stacking energy: -84.680 Base-Backbone interact. energy: -0.219 local terms energy: -91.765492 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -20.067 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: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -414.671148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.671148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.787902 (E_RNA) where: Base-Base interactions energy: -277.736 where: short stacking energy: -137.753 Base-Backbone interact. energy: -0.010 local terms energy: -137.041552 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -38.031 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: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -395.380537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.380537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.389772 (E_RNA) where: Base-Base interactions energy: -280.502 where: short stacking energy: -141.218 Base-Backbone interact. energy: -0.069 local terms energy: -114.818588 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -40.387 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: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -376.628113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.628113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.628113 (E_RNA) where: Base-Base interactions energy: -252.864 where: short stacking energy: -122.052 Base-Backbone interact. energy: -0.623 local terms energy: -123.141206 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 0.000 (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: 328 Temperature: 1.050000 Total energy: -370.004545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.004545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.085150 (E_RNA) where: Base-Base interactions energy: -243.165 where: short stacking energy: -119.495 Base-Backbone interact. energy: -1.834 local terms energy: -125.085328 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -35.783 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: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -357.721392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.721392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.778659 (E_RNA) where: Base-Base interactions energy: -232.889 where: short stacking energy: -117.213 Base-Backbone interact. energy: -0.003 local terms energy: -124.886686 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -33.841 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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -364.220850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.220850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.324976 (E_RNA) where: Base-Base interactions energy: -244.951 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.706 local terms energy: -118.668069 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -34.289 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: 328 Temperature: 1.200000 Total energy: -325.830265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.830265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.830265 (E_RNA) where: Base-Base interactions energy: -220.685 where: short stacking energy: -97.536 Base-Backbone interact. energy: -0.096 local terms energy: -105.048702 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 0.000 (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: 328 Temperature: 1.250000 Total energy: -261.961851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.961851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.024398 (E_RNA) where: Base-Base interactions energy: -170.019 where: short stacking energy: -86.485 Base-Backbone interact. energy: -0.081 local terms energy: -91.925178 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -13.904 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: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -287.893911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.893911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.949685 (E_RNA) where: Base-Base interactions energy: -193.366 where: short stacking energy: -91.121 Base-Backbone interact. energy: -0.682 local terms energy: -93.900750 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -22.532 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: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -245.891243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.891243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.949598 (E_RNA) where: Base-Base interactions energy: -160.303 where: short stacking energy: -77.726 Base-Backbone interact. energy: -0.388 local terms energy: -85.258516 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -10.671 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -409.306735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.306735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.331996 (E_RNA) where: Base-Base interactions energy: -277.992 where: short stacking energy: -137.547 Base-Backbone interact. energy: -0.293 local terms energy: -131.047264 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -39.180 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: 329 Temperature: 0.950000 Total energy: -408.229526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.229526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.368189 (E_RNA) where: Base-Base interactions energy: -274.672 where: short stacking energy: -129.887 Base-Backbone interact. energy: -0.089 local terms energy: -133.607196 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -361.504529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.504529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.527943 (E_RNA) where: Base-Base interactions energy: -240.294 where: short stacking energy: -108.936 Base-Backbone interact. energy: -0.248 local terms energy: -120.985530 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -33.215 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: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -366.400501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.400501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.624518 (E_RNA) where: Base-Base interactions energy: -243.178 where: short stacking energy: -115.889 Base-Backbone interact. energy: -0.489 local terms energy: -122.957481 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -351.055842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.055842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.331207 (E_RNA) where: Base-Base interactions energy: -241.163 where: short stacking energy: -106.679 Base-Backbone interact. energy: -1.920 local terms energy: -108.248388 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -338.526525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.526525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.541315 (E_RNA) where: Base-Base interactions energy: -225.798 where: short stacking energy: -101.220 Base-Backbone interact. energy: -0.111 local terms energy: -112.632616 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -309.531015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.531015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.614115 (E_RNA) where: Base-Base interactions energy: -212.631 where: short stacking energy: -91.971 Base-Backbone interact. energy: 0.148 local terms energy: -97.131547 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -23.100 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: 329 Temperature: 1.250000 Total energy: -292.688267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.688267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.871628 (E_RNA) where: Base-Base interactions energy: -191.286 where: short stacking energy: -106.838 Base-Backbone interact. energy: -0.134 local terms energy: -101.451645 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -25.383 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: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -268.895712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.895712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.964498 (E_RNA) where: Base-Base interactions energy: -176.889 where: short stacking energy: -76.355 Base-Backbone interact. energy: -0.860 local terms energy: -91.215886 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -16.707 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: 329 Temperature: 1.350000 Total energy: -257.048803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.048803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.048803 (E_RNA) where: Base-Base interactions energy: -169.788 where: short stacking energy: -85.274 Base-Backbone interact. energy: -0.390 local terms energy: -86.870888 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 0.000 (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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -404.659623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.659623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.659623 (E_RNA) where: Base-Base interactions energy: -270.883 where: short stacking energy: -126.537 Base-Backbone interact. energy: -1.126 local terms energy: -132.650050 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.000 (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: 330 Temperature: 0.950000 Total energy: -399.192961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.192961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.279720 (E_RNA) where: Base-Base interactions energy: -271.990 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.788 local terms energy: -126.501580 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -41.318 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: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -377.882263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.882263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.923425 (E_RNA) where: Base-Base interactions energy: -253.247 where: short stacking energy: -117.590 Base-Backbone interact. energy: -1.062 local terms energy: -123.613489 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -34.596 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: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -365.395524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.395524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.468138 (E_RNA) where: Base-Base interactions energy: -236.902 where: short stacking energy: -118.218 Base-Backbone interact. energy: -0.109 local terms energy: -128.457399 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -34.698 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: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -326.157481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.157481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.473555 (E_RNA) where: Base-Base interactions energy: -214.555 where: short stacking energy: -105.331 Base-Backbone interact. energy: 0.813 local terms energy: -112.730984 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -347.606935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.606935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.651911 (E_RNA) where: Base-Base interactions energy: -241.907 where: short stacking energy: -105.617 Base-Backbone interact. energy: -0.300 local terms energy: -105.444808 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -23.629 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: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -326.206634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.206634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.534885 (E_RNA) where: Base-Base interactions energy: -217.290 where: short stacking energy: -95.267 Base-Backbone interact. energy: -0.664 local terms energy: -108.580164 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -28.284 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: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -274.904072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.904072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.025441 (E_RNA) where: Base-Base interactions energy: -173.997 where: short stacking energy: -84.937 Base-Backbone interact. energy: 0.986 local terms energy: -102.015119 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -19.949 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: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -275.023196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.023196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.162809 (E_RNA) where: Base-Base interactions energy: -184.359 where: short stacking energy: -90.169 Base-Backbone interact. energy: -0.080 local terms energy: -90.723522 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -15.629 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: 330 Temperature: 1.350000 Total energy: -277.753058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.753058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.320844 (E_RNA) where: Base-Base interactions energy: -172.825 where: short stacking energy: -96.594 Base-Backbone interact. energy: -0.080 local terms energy: -105.416444 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -25.799 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -409.288277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.288277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.295885 (E_RNA) where: Base-Base interactions energy: -277.384 where: short stacking energy: -140.319 Base-Backbone interact. energy: -0.572 local terms energy: -131.340286 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -36.049 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: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -397.690161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.690161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.690161 (E_RNA) where: Base-Base interactions energy: -268.085 where: short stacking energy: -127.019 Base-Backbone interact. energy: -0.600 local terms energy: -129.004835 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -38.130 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: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -399.761065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.761065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.761065 (E_RNA) where: Base-Base interactions energy: -265.777 where: short stacking energy: -135.011 Base-Backbone interact. energy: -0.745 local terms energy: -133.238851 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.000 (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: 331 Temperature: 1.050000 Total energy: -372.360864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.360864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.405183 (E_RNA) where: Base-Base interactions energy: -257.517 where: short stacking energy: -118.094 Base-Backbone interact. energy: -0.405 local terms energy: -114.483613 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -27.799 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: 331 Temperature: 1.100000 Total energy: -311.539631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.539631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.767670 (E_RNA) where: Base-Base interactions energy: -201.420 where: short stacking energy: -99.973 Base-Backbone interact. energy: -0.305 local terms energy: -110.043190 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -378.381853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.381853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.552220 (E_RNA) where: Base-Base interactions energy: -242.318 where: short stacking energy: -121.246 Base-Backbone interact. energy: -0.307 local terms energy: -135.927568 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -39.656 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: 331 Temperature: 1.200000 Total energy: -340.400640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.400640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.548990 (E_RNA) where: Base-Base interactions energy: -226.720 where: short stacking energy: -110.483 Base-Backbone interact. energy: -0.114 local terms energy: -113.715035 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -32.497 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: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -276.314087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.314087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.845383 (E_RNA) where: Base-Base interactions energy: -170.627 where: short stacking energy: -87.426 Base-Backbone interact. energy: 1.658 local terms energy: -107.876775 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -280.140628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.140628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.141722 (E_RNA) where: Base-Base interactions energy: -184.758 where: short stacking energy: -94.250 Base-Backbone interact. energy: -0.718 local terms energy: -94.665816 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -252.012265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.012265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.297435 (E_RNA) where: Base-Base interactions energy: -157.996 where: short stacking energy: -74.438 Base-Backbone interact. energy: -0.805 local terms energy: -93.496821 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -407.197845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.197845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.221967 (E_RNA) where: Base-Base interactions energy: -272.417 where: short stacking energy: -128.839 Base-Backbone interact. energy: -0.594 local terms energy: -134.210778 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -38.604 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: 332 Temperature: 0.950000 Total energy: -397.745776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.745776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.764693 (E_RNA) where: Base-Base interactions energy: -268.821 where: short stacking energy: -132.158 Base-Backbone interact. energy: 2.110 local terms energy: -131.054231 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -390.554986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.554986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.586795 (E_RNA) where: Base-Base interactions energy: -261.519 where: short stacking energy: -127.608 Base-Backbone interact. energy: -0.004 local terms energy: -129.063912 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -38.080 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: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -372.029750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.029750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.497071 (E_RNA) where: Base-Base interactions energy: -252.721 where: short stacking energy: -125.653 Base-Backbone interact. energy: -0.217 local terms energy: -119.558388 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -33.458 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: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -385.704479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.704479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.862358 (E_RNA) where: Base-Base interactions energy: -262.879 where: short stacking energy: -120.078 Base-Backbone interact. energy: -0.465 local terms energy: -122.518165 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -32.839 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -322.234120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.234120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.287932 (E_RNA) where: Base-Base interactions energy: -213.549 where: short stacking energy: -91.018 Base-Backbone interact. energy: 0.489 local terms energy: -109.227627 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -26.878 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: 332 Temperature: 1.200000 Total energy: -307.377465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.377465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.555519 (E_RNA) where: Base-Base interactions energy: -203.982 where: short stacking energy: -91.464 Base-Backbone interact. energy: -0.412 local terms energy: -103.161880 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -22.683 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: 332 Temperature: 1.250000 Total energy: -279.103773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.103773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.210163 (E_RNA) where: Base-Base interactions energy: -177.133 where: short stacking energy: -85.878 Base-Backbone interact. energy: 0.758 local terms energy: -102.835501 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -272.574102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.574102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.727053 (E_RNA) where: Base-Base interactions energy: -172.812 where: short stacking energy: -82.876 Base-Backbone interact. energy: -0.045 local terms energy: -99.870501 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -27.676 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: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -278.302799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.302799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.185805 (E_RNA) where: Base-Base interactions energy: -181.090 where: short stacking energy: -92.013 Base-Backbone interact. energy: -0.412 local terms energy: -97.683615 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.883 (S_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: -402.111483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.111483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.199369 (E_RNA) where: Base-Base interactions energy: -276.132 where: short stacking energy: -125.041 Base-Backbone interact. energy: -0.763 local terms energy: -125.304354 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -35.061 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: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -404.704028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.704028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.805590 (E_RNA) where: Base-Base interactions energy: -267.282 where: short stacking energy: -127.087 Base-Backbone interact. energy: -0.000 local terms energy: -137.522822 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -389.587467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.587467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.891443 (E_RNA) where: Base-Base interactions energy: -255.086 where: short stacking energy: -130.633 Base-Backbone interact. energy: -0.744 local terms energy: -134.061037 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -369.778794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.778794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.024685 (E_RNA) where: Base-Base interactions energy: -249.411 where: short stacking energy: -120.072 Base-Backbone interact. energy: -0.003 local terms energy: -120.611130 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -344.062560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.062560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.163395 (E_RNA) where: Base-Base interactions energy: -223.180 where: short stacking energy: -99.674 Base-Backbone interact. energy: -0.054 local terms energy: -120.929714 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -310.042107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.042107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.059224 (E_RNA) where: Base-Base interactions energy: -200.756 where: short stacking energy: -91.086 Base-Backbone interact. energy: -0.447 local terms energy: -108.856333 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -21.914 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: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -304.838169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.838169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.965794 (E_RNA) where: Base-Base interactions energy: -199.584 where: short stacking energy: -94.297 Base-Backbone interact. energy: -0.739 local terms energy: -104.642526 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -28.072 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: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -285.388964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.388964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.500490 (E_RNA) where: Base-Base interactions energy: -183.221 where: short stacking energy: -91.834 Base-Backbone interact. energy: -0.072 local terms energy: -102.207834 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -301.064573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.064573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.108663 (E_RNA) where: Base-Base interactions energy: -203.879 where: short stacking energy: -97.921 Base-Backbone interact. energy: -0.066 local terms energy: -97.163318 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -25.756 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: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -303.150010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.150010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.171156 (E_RNA) where: Base-Base interactions energy: -205.126 where: short stacking energy: -89.432 Base-Backbone interact. energy: -0.564 local terms energy: -97.481414 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -25.771 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: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -408.906796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.906796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.917272 (E_RNA) where: Base-Base interactions energy: -276.644 where: short stacking energy: -136.462 Base-Backbone interact. energy: -0.000 local terms energy: -132.272794 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -405.904318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.904318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.974735 (E_RNA) where: Base-Base interactions energy: -274.893 where: short stacking energy: -134.722 Base-Backbone interact. energy: -0.308 local terms energy: -130.773165 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -40.108 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: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -394.607738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.607738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.607738 (E_RNA) where: Base-Base interactions energy: -268.248 where: short stacking energy: -128.932 Base-Backbone interact. energy: -0.261 local terms energy: -126.098296 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.000 (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: 334 Temperature: 1.050000 Total energy: -351.823298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.823298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.897754 (E_RNA) where: Base-Base interactions energy: -238.588 where: short stacking energy: -117.036 Base-Backbone interact. energy: -0.071 local terms energy: -113.238455 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -31.486 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: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -316.407606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.407606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.584006 (E_RNA) where: Base-Base interactions energy: -199.872 where: short stacking energy: -99.483 Base-Backbone interact. energy: -0.572 local terms energy: -116.139951 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -25.671 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: 334 Temperature: 1.150000 Total energy: -314.293528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.293528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.316042 (E_RNA) where: Base-Base interactions energy: -207.815 where: short stacking energy: -97.282 Base-Backbone interact. energy: -1.491 local terms energy: -105.009731 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -26.070 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: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -319.210475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.210475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.232738 (E_RNA) where: Base-Base interactions energy: -215.429 where: short stacking energy: -104.256 Base-Backbone interact. energy: -0.944 local terms energy: -102.859503 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -26.582 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: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -319.238058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.238058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.366544 (E_RNA) where: Base-Base interactions energy: -206.617 where: short stacking energy: -105.263 Base-Backbone interact. energy: -0.330 local terms energy: -112.418814 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -29.403 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: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -282.308475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.308475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.486909 (E_RNA) where: Base-Base interactions energy: -175.613 where: short stacking energy: -84.220 Base-Backbone interact. energy: -0.061 local terms energy: -106.813505 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -270.568273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.568273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.769769 (E_RNA) where: Base-Base interactions energy: -184.936 where: short stacking energy: -89.308 Base-Backbone interact. energy: 0.974 local terms energy: -86.807765 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -18.743 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: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -408.422400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.422400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.432664 (E_RNA) where: Base-Base interactions energy: -272.853 where: short stacking energy: -123.025 Base-Backbone interact. energy: 0.268 local terms energy: -135.846764 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -406.261121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.261121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.321916 (E_RNA) where: Base-Base interactions energy: -268.873 where: short stacking energy: -131.254 Base-Backbone interact. energy: -0.456 local terms energy: -136.993417 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -382.042315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.042315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.053159 (E_RNA) where: Base-Base interactions energy: -258.364 where: short stacking energy: -122.091 Base-Backbone interact. energy: 1.314 local terms energy: -125.003479 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -32.583 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: 335 Temperature: 1.050000 Total energy: -343.791028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.791028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.823795 (E_RNA) where: Base-Base interactions energy: -227.211 where: short stacking energy: -111.096 Base-Backbone interact. energy: -0.548 local terms energy: -116.064641 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -29.645 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: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -349.198257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.198257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.252408 (E_RNA) where: Base-Base interactions energy: -233.049 where: short stacking energy: -117.059 Base-Backbone interact. energy: -0.543 local terms energy: -115.659877 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -30.471 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: 335 Temperature: 1.150000 Total energy: -301.589050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.589050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.599655 (E_RNA) where: Base-Base interactions energy: -192.049 where: short stacking energy: -89.456 Base-Backbone interact. energy: -0.357 local terms energy: -109.193719 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -21.764 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: 335 Temperature: 1.200000 Total energy: -296.007495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.007495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.030854 (E_RNA) where: Base-Base interactions energy: -193.929 where: short stacking energy: -87.450 Base-Backbone interact. energy: -0.422 local terms energy: -101.680521 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -19.294 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: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -276.723739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.723739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.027232 (E_RNA) where: Base-Base interactions energy: -184.487 where: short stacking energy: -99.566 Base-Backbone interact. energy: 0.094 local terms energy: -92.634362 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -278.455485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.455485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.629977 (E_RNA) where: Base-Base interactions energy: -172.962 where: short stacking energy: -79.415 Base-Backbone interact. energy: -1.794 local terms energy: -103.873028 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -22.354 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: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -236.418334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.418334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.435012 (E_RNA) where: Base-Base interactions energy: -152.300 where: short stacking energy: -76.089 Base-Backbone interact. energy: -0.181 local terms energy: -83.954185 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -14.608 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: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -405.029194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.029194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.107449 (E_RNA) where: Base-Base interactions energy: -268.160 where: short stacking energy: -123.997 Base-Backbone interact. energy: -2.081 local terms energy: -134.866448 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -372.929418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.929418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.929418 (E_RNA) where: Base-Base interactions energy: -249.619 where: short stacking energy: -121.188 Base-Backbone interact. energy: -0.338 local terms energy: -122.972534 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -39.444 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: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -412.991222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.991222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.041393 (E_RNA) where: Base-Base interactions energy: -275.736 where: short stacking energy: -140.151 Base-Backbone interact. energy: -0.319 local terms energy: -136.986794 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -365.112910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.112910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.187250 (E_RNA) where: Base-Base interactions energy: -254.491 where: short stacking energy: -115.734 Base-Backbone interact. energy: -0.080 local terms energy: -110.615960 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -368.771374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.771374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.828432 (E_RNA) where: Base-Base interactions energy: -254.908 where: short stacking energy: -113.889 Base-Backbone interact. energy: -0.073 local terms energy: -113.848090 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -31.226 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: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -329.210703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.210703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.309195 (E_RNA) where: Base-Base interactions energy: -222.524 where: short stacking energy: -103.960 Base-Backbone interact. energy: -0.039 local terms energy: -106.746405 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -27.407 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: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -288.237149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.237149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.500570 (E_RNA) where: Base-Base interactions energy: -192.976 where: short stacking energy: -94.785 Base-Backbone interact. energy: -0.025 local terms energy: -95.500004 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -19.215 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: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -302.569173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.569173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.121394 (E_RNA) where: Base-Base interactions energy: -206.549 where: short stacking energy: -87.692 Base-Backbone interact. energy: -0.081 local terms energy: -96.491699 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -276.542777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.542777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.636734 (E_RNA) where: Base-Base interactions energy: -185.008 where: short stacking energy: -93.962 Base-Backbone interact. energy: -0.070 local terms energy: -91.559222 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -21.988 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: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -259.486818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.486818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.648967 (E_RNA) where: Base-Base interactions energy: -167.765 where: short stacking energy: -75.060 Base-Backbone interact. energy: -0.140 local terms energy: -91.744197 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -14.075 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: 337 Temperature: 0.900000 Total energy: -406.937344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.937344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.959547 (E_RNA) where: Base-Base interactions energy: -280.062 where: short stacking energy: -131.802 Base-Backbone interact. energy: -0.280 local terms energy: -126.617178 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -396.870470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.870470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.039560 (E_RNA) where: Base-Base interactions energy: -268.378 where: short stacking energy: -131.093 Base-Backbone interact. energy: -0.687 local terms energy: -127.973919 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -382.206940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.206940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.462372 (E_RNA) where: Base-Base interactions energy: -261.384 where: short stacking energy: -128.179 Base-Backbone interact. energy: -0.010 local terms energy: -121.068192 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -33.523 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -391.626126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.626126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.649775 (E_RNA) where: Base-Base interactions energy: -262.937 where: short stacking energy: -127.709 Base-Backbone interact. energy: -0.280 local terms energy: -128.433160 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -34.522 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -378.394257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.394257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.446771 (E_RNA) where: Base-Base interactions energy: -250.126 where: short stacking energy: -133.430 Base-Backbone interact. energy: -0.000 local terms energy: -128.320590 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -36.897 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: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -304.273984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.273984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.274942 (E_RNA) where: Base-Base interactions energy: -206.194 where: short stacking energy: -100.921 Base-Backbone interact. energy: -0.640 local terms energy: -97.441296 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -23.399 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: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -319.015103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.015103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.069639 (E_RNA) where: Base-Base interactions energy: -217.087 where: short stacking energy: -105.380 Base-Backbone interact. energy: -0.254 local terms energy: -101.728423 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -309.336175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.336175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.678595 (E_RNA) where: Base-Base interactions energy: -219.752 where: short stacking energy: -104.054 Base-Backbone interact. energy: -0.014 local terms energy: -89.912530 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -283.844085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.844085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.907050 (E_RNA) where: Base-Base interactions energy: -178.986 where: short stacking energy: -85.712 Base-Backbone interact. energy: -0.350 local terms energy: -104.571278 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -280.459384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.459384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.959160 (E_RNA) where: Base-Base interactions energy: -187.823 where: short stacking energy: -90.030 Base-Backbone interact. energy: 0.103 local terms energy: -93.238933 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -19.656 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: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -406.778142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.778142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.778142 (E_RNA) where: Base-Base interactions energy: -281.355 where: short stacking energy: -144.148 Base-Backbone interact. energy: -0.002 local terms energy: -125.421269 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.000 (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: 338 Temperature: 0.950000 Total energy: -401.741950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.741950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.912322 (E_RNA) where: Base-Base interactions energy: -269.608 where: short stacking energy: -135.126 Base-Backbone interact. energy: -0.225 local terms energy: -132.079721 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -38.830 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: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -382.713343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.713343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.868299 (E_RNA) where: Base-Base interactions energy: -261.476 where: short stacking energy: -122.687 Base-Backbone interact. energy: -1.156 local terms energy: -120.237214 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -35.838 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: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -387.864198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.864198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.886862 (E_RNA) where: Base-Base interactions energy: -257.556 where: short stacking energy: -122.280 Base-Backbone interact. energy: -0.456 local terms energy: -129.874557 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -38.466 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: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -357.257616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.257616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.320220 (E_RNA) where: Base-Base interactions energy: -237.282 where: short stacking energy: -114.218 Base-Backbone interact. energy: -0.909 local terms energy: -119.128745 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -299.050701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.050701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.215538 (E_RNA) where: Base-Base interactions energy: -188.682 where: short stacking energy: -106.371 Base-Backbone interact. energy: -0.090 local terms energy: -110.444181 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -309.279869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.279869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.359208 (E_RNA) where: Base-Base interactions energy: -202.186 where: short stacking energy: -95.201 Base-Backbone interact. energy: 0.822 local terms energy: -107.995603 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -26.289 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: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -312.759242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.759242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.026951 (E_RNA) where: Base-Base interactions energy: -204.636 where: short stacking energy: -97.807 Base-Backbone interact. energy: -0.822 local terms energy: -107.568755 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -297.972575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.972575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.135921 (E_RNA) where: Base-Base interactions energy: -203.538 where: short stacking energy: -92.192 Base-Backbone interact. energy: -0.522 local terms energy: -94.075664 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -24.471 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: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -261.463809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.463809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.563988 (E_RNA) where: Base-Base interactions energy: -174.951 where: short stacking energy: -91.053 Base-Backbone interact. energy: -0.332 local terms energy: -86.280712 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -17.517 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -409.461230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.461230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.564873 (E_RNA) where: Base-Base interactions energy: -273.344 where: short stacking energy: -132.051 Base-Backbone interact. energy: -0.001 local terms energy: -136.219849 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -38.649 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: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -396.821788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.821788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.848296 (E_RNA) where: Base-Base interactions energy: -265.641 where: short stacking energy: -119.967 Base-Backbone interact. energy: -0.790 local terms energy: -130.417985 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -36.034 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: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -392.324276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.324276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.536793 (E_RNA) where: Base-Base interactions energy: -268.094 where: short stacking energy: -126.031 Base-Backbone interact. energy: -0.416 local terms energy: -124.027227 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -42.246 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: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -375.619882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.619882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.667889 (E_RNA) where: Base-Base interactions energy: -256.553 where: short stacking energy: -125.039 Base-Backbone interact. energy: -1.549 local terms energy: -117.565319 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -351.272159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.272159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.365748 (E_RNA) where: Base-Base interactions energy: -245.842 where: short stacking energy: -113.379 Base-Backbone interact. energy: -0.220 local terms energy: -105.303653 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -28.045 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: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -356.431875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.431875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.431875 (E_RNA) where: Base-Base interactions energy: -245.789 where: short stacking energy: -111.439 Base-Backbone interact. energy: 0.821 local terms energy: -111.463549 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: -0.000 (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: 339 Temperature: 1.200000 Total energy: -307.690610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.690610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.061439 (E_RNA) where: Base-Base interactions energy: -208.567 where: short stacking energy: -97.908 Base-Backbone interact. energy: -0.506 local terms energy: -98.988452 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -23.067 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -299.047375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.047375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.092401 (E_RNA) where: Base-Base interactions energy: -190.115 where: short stacking energy: -92.419 Base-Backbone interact. energy: -0.339 local terms energy: -108.638100 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -26.363 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: 339 Temperature: 1.300000 Total energy: -265.593116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.593116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.828151 (E_RNA) where: Base-Base interactions energy: -171.647 where: short stacking energy: -88.623 Base-Backbone interact. energy: -0.982 local terms energy: -93.198698 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -285.987316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.987316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.133651 (E_RNA) where: Base-Base interactions energy: -187.951 where: short stacking energy: -87.351 Base-Backbone interact. energy: -0.027 local terms energy: -98.156157 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -23.317 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: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -405.287772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.287772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.313153 (E_RNA) where: Base-Base interactions energy: -281.951 where: short stacking energy: -129.202 Base-Backbone interact. energy: -0.413 local terms energy: -122.949491 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -33.858 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: 340 Temperature: 0.950000 Total energy: -405.155117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.155117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.178651 (E_RNA) where: Base-Base interactions energy: -264.847 where: short stacking energy: -133.814 Base-Backbone interact. energy: -0.005 local terms energy: -140.326354 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -40.721 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: 340 Temperature: 1.000000 Total energy: -403.177843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.177843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.340072 (E_RNA) where: Base-Base interactions energy: -265.348 where: short stacking energy: -123.558 Base-Backbone interact. energy: -0.259 local terms energy: -137.732417 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -384.447403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.447403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.498954 (E_RNA) where: Base-Base interactions energy: -257.144 where: short stacking energy: -122.036 Base-Backbone interact. energy: -0.523 local terms energy: -126.831354 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -369.788030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.788030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.810225 (E_RNA) where: Base-Base interactions energy: -253.438 where: short stacking energy: -124.444 Base-Backbone interact. energy: -0.069 local terms energy: -116.302926 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -36.131 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: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -331.927184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.927184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.965642 (E_RNA) where: Base-Base interactions energy: -228.501 where: short stacking energy: -112.829 Base-Backbone interact. energy: 0.149 local terms energy: -103.613646 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -28.708 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: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -319.201537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.201537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.270058 (E_RNA) where: Base-Base interactions energy: -209.484 where: short stacking energy: -102.969 Base-Backbone interact. energy: -0.696 local terms energy: -109.089196 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -25.352 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: 340 Temperature: 1.250000 Total energy: -287.374874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.374874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.408233 (E_RNA) where: Base-Base interactions energy: -183.569 where: short stacking energy: -91.713 Base-Backbone interact. energy: -0.753 local terms energy: -103.085772 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -22.326 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: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -266.048913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.048913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.216658 (E_RNA) where: Base-Base interactions energy: -177.908 where: short stacking energy: -77.934 Base-Backbone interact. energy: -0.653 local terms energy: -87.655622 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -21.771 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: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -259.586428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.586428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.950629 (E_RNA) where: Base-Base interactions energy: -171.597 where: short stacking energy: -91.411 Base-Backbone interact. energy: -0.095 local terms energy: -88.257806 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -415.125862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.125862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.127113 (E_RNA) where: Base-Base interactions energy: -280.705 where: short stacking energy: -136.526 Base-Backbone interact. energy: -0.016 local terms energy: -134.406222 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -35.168 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: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -391.590005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.590005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.590005 (E_RNA) where: Base-Base interactions energy: -267.884 where: short stacking energy: -120.409 Base-Backbone interact. energy: -0.619 local terms energy: -123.087102 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -35.599 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: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -394.194335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.194335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.194335 (E_RNA) where: Base-Base interactions energy: -278.910 where: short stacking energy: -139.344 Base-Backbone interact. energy: -0.003 local terms energy: -115.281425 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 0.000 (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: 341 Temperature: 1.050000 Total energy: -381.898040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.898040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.121028 (E_RNA) where: Base-Base interactions energy: -262.079 where: short stacking energy: -128.320 Base-Backbone interact. energy: 0.635 local terms energy: -120.677411 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -380.496689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.496689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.604581 (E_RNA) where: Base-Base interactions energy: -255.707 where: short stacking energy: -121.282 Base-Backbone interact. energy: -0.649 local terms energy: -124.248897 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -341.004019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.004019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.732142 (E_RNA) where: Base-Base interactions energy: -223.019 where: short stacking energy: -107.390 Base-Backbone interact. energy: -0.052 local terms energy: -118.660596 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -367.999160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.999160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.165619 (E_RNA) where: Base-Base interactions energy: -253.025 where: short stacking energy: -120.737 Base-Backbone interact. energy: -0.367 local terms energy: -114.774235 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -285.677646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.677646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.135121 (E_RNA) where: Base-Base interactions energy: -178.311 where: short stacking energy: -76.735 Base-Backbone interact. energy: 0.266 local terms energy: -108.089944 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -13.199 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -273.874487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.874487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.140202 (E_RNA) where: Base-Base interactions energy: -175.644 where: short stacking energy: -82.989 Base-Backbone interact. energy: -1.304 local terms energy: -97.192476 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -262.277234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.277234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.403680 (E_RNA) where: Base-Base interactions energy: -160.881 where: short stacking energy: -67.477 Base-Backbone interact. energy: -1.029 local terms energy: -100.493712 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -16.132 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: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -412.176708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.176708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.211021 (E_RNA) where: Base-Base interactions energy: -265.680 where: short stacking energy: -132.135 Base-Backbone interact. energy: -0.244 local terms energy: -146.287528 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -39.231 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: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -392.305109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.305109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.320429 (E_RNA) where: Base-Base interactions energy: -271.495 where: short stacking energy: -123.204 Base-Backbone interact. energy: -0.011 local terms energy: -120.814431 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -36.459 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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -402.200552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.200552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.567106 (E_RNA) where: Base-Base interactions energy: -265.160 where: short stacking energy: -140.735 Base-Backbone interact. energy: -0.001 local terms energy: -137.405978 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -397.247211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.247211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.424403 (E_RNA) where: Base-Base interactions energy: -269.665 where: short stacking energy: -128.639 Base-Backbone interact. energy: -0.383 local terms energy: -127.377241 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -38.102 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: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -373.401633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.401633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.406255 (E_RNA) where: Base-Base interactions energy: -254.848 where: short stacking energy: -118.818 Base-Backbone interact. energy: -0.168 local terms energy: -118.389641 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -38.577 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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -335.704961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.704961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.984038 (E_RNA) where: Base-Base interactions energy: -216.503 where: short stacking energy: -98.838 Base-Backbone interact. energy: -0.585 local terms energy: -118.896639 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -332.399196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.399196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.641691 (E_RNA) where: Base-Base interactions energy: -223.280 where: short stacking energy: -115.486 Base-Backbone interact. energy: -0.338 local terms energy: -109.024251 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -289.661270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.661270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.873159 (E_RNA) where: Base-Base interactions energy: -190.879 where: short stacking energy: -94.977 Base-Backbone interact. energy: -0.291 local terms energy: -98.702979 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -19.703 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -254.954032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.954032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.033112 (E_RNA) where: Base-Base interactions energy: -168.849 where: short stacking energy: -79.902 Base-Backbone interact. energy: -0.340 local terms energy: -85.844086 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -15.771 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: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -271.419196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.419196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.592755 (E_RNA) where: Base-Base interactions energy: -189.712 where: short stacking energy: -78.969 Base-Backbone interact. energy: -0.914 local terms energy: -80.966706 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -11.284 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -18.651 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: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -402.941280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.941280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.954574 (E_RNA) where: Base-Base interactions energy: -269.948 where: short stacking energy: -128.935 Base-Backbone interact. energy: -0.001 local terms energy: -133.005264 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -36.548 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: 343 Temperature: 0.950000 Total energy: -397.273126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.273126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.385508 (E_RNA) where: Base-Base interactions energy: -270.580 where: short stacking energy: -125.199 Base-Backbone interact. energy: 0.782 local terms energy: -127.587746 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -395.096691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.096691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.096691 (E_RNA) where: Base-Base interactions energy: -268.535 where: short stacking energy: -129.629 Base-Backbone interact. energy: -0.471 local terms energy: -126.090678 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.000 (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: 343 Temperature: 1.050000 Total energy: -378.975526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.975526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.040207 (E_RNA) where: Base-Base interactions energy: -258.915 where: short stacking energy: -120.989 Base-Backbone interact. energy: -0.580 local terms energy: -119.545085 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -33.374 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: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -381.196254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.196254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.316668 (E_RNA) where: Base-Base interactions energy: -251.205 where: short stacking energy: -125.010 Base-Backbone interact. energy: -0.071 local terms energy: -130.040350 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -36.914 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -360.119461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.119461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.433883 (E_RNA) where: Base-Base interactions energy: -232.735 where: short stacking energy: -116.357 Base-Backbone interact. energy: -0.000 local terms energy: -127.698476 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -37.440 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: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -305.634602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.634602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.663040 (E_RNA) where: Base-Base interactions energy: -197.517 where: short stacking energy: -74.336 Base-Backbone interact. energy: -0.936 local terms energy: -107.210033 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -22.805 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: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -283.688648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.688648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.778439 (E_RNA) where: Base-Base interactions energy: -187.582 where: short stacking energy: -88.922 Base-Backbone interact. energy: 0.149 local terms energy: -96.345259 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -276.262163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.262163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.305726 (E_RNA) where: Base-Base interactions energy: -178.874 where: short stacking energy: -83.063 Base-Backbone interact. energy: 0.420 local terms energy: -97.851941 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -16.473 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: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -258.163886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.163886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.299355 (E_RNA) where: Base-Base interactions energy: -171.521 where: short stacking energy: -68.472 Base-Backbone interact. energy: -0.202 local terms energy: -86.577156 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -12.231 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -402.914655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.914655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.013246 (E_RNA) where: Base-Base interactions energy: -262.857 where: short stacking energy: -127.344 Base-Backbone interact. energy: -0.001 local terms energy: -140.154924 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -38.975 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: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -405.014791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.014791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.049055 (E_RNA) where: Base-Base interactions energy: -270.202 where: short stacking energy: -128.181 Base-Backbone interact. energy: -0.328 local terms energy: -134.518525 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -38.274 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: 344 Temperature: 1.000000 Total energy: -351.674970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.674970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.714689 (E_RNA) where: Base-Base interactions energy: -242.110 where: short stacking energy: -104.638 Base-Backbone interact. energy: -0.188 local terms energy: -109.416628 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -24.351 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: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -378.840718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.840718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.879323 (E_RNA) where: Base-Base interactions energy: -251.725 where: short stacking energy: -121.260 Base-Backbone interact. energy: -0.724 local terms energy: -126.430197 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -36.033 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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -358.487338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.487338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.535045 (E_RNA) where: Base-Base interactions energy: -243.524 where: short stacking energy: -115.693 Base-Backbone interact. energy: 1.898 local terms energy: -116.908379 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -34.145 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: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -341.214494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.214494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.431309 (E_RNA) where: Base-Base interactions energy: -232.139 where: short stacking energy: -115.497 Base-Backbone interact. energy: -1.324 local terms energy: -107.968673 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -31.194 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: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -279.754205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.754205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.811269 (E_RNA) where: Base-Base interactions energy: -182.486 where: short stacking energy: -97.170 Base-Backbone interact. energy: -0.433 local terms energy: -96.891722 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -19.925 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: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -335.993597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.993597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.413724 (E_RNA) where: Base-Base interactions energy: -224.393 where: short stacking energy: -106.452 Base-Backbone interact. energy: -1.435 local terms energy: -110.585795 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -267.435014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.435014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.540457 (E_RNA) where: Base-Base interactions energy: -175.529 where: short stacking energy: -82.372 Base-Backbone interact. energy: -0.150 local terms energy: -91.861525 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: -23.870 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: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -274.140994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.140994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.309848 (E_RNA) where: Base-Base interactions energy: -184.842 where: short stacking energy: -78.174 Base-Backbone interact. energy: -1.677 local terms energy: -87.791305 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -21.903 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: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -416.622198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.622198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.636630 (E_RNA) where: Base-Base interactions energy: -276.127 where: short stacking energy: -134.953 Base-Backbone interact. energy: -1.026 local terms energy: -139.483993 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -41.616 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: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -371.215044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.215044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.304801 (E_RNA) where: Base-Base interactions energy: -245.048 where: short stacking energy: -122.285 Base-Backbone interact. energy: -0.031 local terms energy: -126.226480 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -32.627 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: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -394.217885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.217885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.268222 (E_RNA) where: Base-Base interactions energy: -266.279 where: short stacking energy: -139.196 Base-Backbone interact. energy: -0.127 local terms energy: -127.862032 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -383.533363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.533363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.685584 (E_RNA) where: Base-Base interactions energy: -259.627 where: short stacking energy: -121.237 Base-Backbone interact. energy: -0.535 local terms energy: -123.523639 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -360.774893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.774893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.801733 (E_RNA) where: Base-Base interactions energy: -230.042 where: short stacking energy: -107.767 Base-Backbone interact. energy: -0.874 local terms energy: -129.886509 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -35.703 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: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -359.258963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.258963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.364236 (E_RNA) where: Base-Base interactions energy: -232.729 where: short stacking energy: -115.641 Base-Backbone interact. energy: -0.232 local terms energy: -126.402737 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -280.255942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.255942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.385155 (E_RNA) where: Base-Base interactions energy: -177.992 where: short stacking energy: -83.573 Base-Backbone interact. energy: -0.977 local terms energy: -101.415935 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -20.502 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: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -330.254946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.254946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.274453 (E_RNA) where: Base-Base interactions energy: -219.777 where: short stacking energy: -101.651 Base-Backbone interact. energy: -1.308 local terms energy: -109.189297 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -31.144 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: 345 Temperature: 1.300000 Total energy: -261.817600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.817600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.858580 (E_RNA) where: Base-Base interactions energy: -169.346 where: short stacking energy: -69.819 Base-Backbone interact. energy: -0.365 local terms energy: -92.147382 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -14.189 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: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -289.062317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.062317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.125000 (E_RNA) where: Base-Base interactions energy: -200.028 where: short stacking energy: -90.357 Base-Backbone interact. energy: -0.706 local terms energy: -88.391009 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -28.036 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: 346 Temperature: 0.900000 Total energy: -420.025153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.025153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.033213 (E_RNA) where: Base-Base interactions energy: -275.920 where: short stacking energy: -133.529 Base-Backbone interact. energy: -0.072 local terms energy: -144.041975 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -41.431 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: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -387.229233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.229233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.443744 (E_RNA) where: Base-Base interactions energy: -256.870 where: short stacking energy: -117.986 Base-Backbone interact. energy: -1.013 local terms energy: -129.561140 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -387.784368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.784368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.002865 (E_RNA) where: Base-Base interactions energy: -262.228 where: short stacking energy: -121.054 Base-Backbone interact. energy: -0.575 local terms energy: -125.200133 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -37.585 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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -383.173506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.173506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.231065 (E_RNA) where: Base-Base interactions energy: -256.485 where: short stacking energy: -129.475 Base-Backbone interact. energy: -0.878 local terms energy: -125.868157 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -40.100 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: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -360.566737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.566737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.566737 (E_RNA) where: Base-Base interactions energy: -250.391 where: short stacking energy: -115.590 Base-Backbone interact. energy: -0.589 local terms energy: -109.587207 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: -0.000 (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: 346 Temperature: 1.150000 Total energy: -332.618437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.618437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.666193 (E_RNA) where: Base-Base interactions energy: -213.067 where: short stacking energy: -105.186 Base-Backbone interact. energy: 0.719 local terms energy: -120.318504 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -27.675 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: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -340.197356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.197356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.469016 (E_RNA) where: Base-Base interactions energy: -232.743 where: short stacking energy: -112.231 Base-Backbone interact. energy: 1.834 local terms energy: -109.559885 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -265.485994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.485994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.663450 (E_RNA) where: Base-Base interactions energy: -165.148 where: short stacking energy: -78.578 Base-Backbone interact. energy: -0.327 local terms energy: -100.189130 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -313.767023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.767023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.968605 (E_RNA) where: Base-Base interactions energy: -206.050 where: short stacking energy: -101.093 Base-Backbone interact. energy: -1.080 local terms energy: -106.838932 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -258.179237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.179237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.457341 (E_RNA) where: Base-Base interactions energy: -164.008 where: short stacking energy: -86.339 Base-Backbone interact. energy: -0.818 local terms energy: -93.631268 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -402.678223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.678223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.823875 (E_RNA) where: Base-Base interactions energy: -274.292 where: short stacking energy: -131.250 Base-Backbone interact. energy: -0.280 local terms energy: -128.252343 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -397.332850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.332850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.493911 (E_RNA) where: Base-Base interactions energy: -262.304 where: short stacking energy: -126.712 Base-Backbone interact. energy: -0.532 local terms energy: -134.657227 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -364.792838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.792838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.054374 (E_RNA) where: Base-Base interactions energy: -236.372 where: short stacking energy: -108.378 Base-Backbone interact. energy: -0.445 local terms energy: -128.237554 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -393.021264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.021264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.302911 (E_RNA) where: Base-Base interactions energy: -261.349 where: short stacking energy: -125.479 Base-Backbone interact. energy: -1.692 local terms energy: -130.262100 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -353.521984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.521984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.596199 (E_RNA) where: Base-Base interactions energy: -232.878 where: short stacking energy: -107.388 Base-Backbone interact. energy: -0.540 local terms energy: -120.178162 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -328.431336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.431336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.457437 (E_RNA) where: Base-Base interactions energy: -220.194 where: short stacking energy: -100.327 Base-Backbone interact. energy: -0.505 local terms energy: -107.758247 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -310.055144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.055144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.280358 (E_RNA) where: Base-Base interactions energy: -208.100 where: short stacking energy: -90.021 Base-Backbone interact. energy: -0.289 local terms energy: -101.891212 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -22.213 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: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -282.692541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.692541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.763893 (E_RNA) where: Base-Base interactions energy: -196.650 where: short stacking energy: -93.871 Base-Backbone interact. energy: -0.318 local terms energy: -85.795819 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -21.253 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: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -263.509519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.509519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.534914 (E_RNA) where: Base-Base interactions energy: -168.888 where: short stacking energy: -81.830 Base-Backbone interact. energy: 0.552 local terms energy: -95.199008 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -14.285 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: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -256.273264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.273264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.328672 (E_RNA) where: Base-Base interactions energy: -176.644 where: short stacking energy: -71.570 Base-Backbone interact. energy: 0.777 local terms energy: -80.461503 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -13.969 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: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -406.400107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.400107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.457515 (E_RNA) where: Base-Base interactions energy: -269.353 where: short stacking energy: -135.973 Base-Backbone interact. energy: -0.213 local terms energy: -136.891063 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -390.373606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.373606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.476121 (E_RNA) where: Base-Base interactions energy: -264.591 where: short stacking energy: -126.465 Base-Backbone interact. energy: -0.094 local terms energy: -125.791234 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -34.139 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: 348 Temperature: 1.000000 Total energy: -389.101081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.101081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.110448 (E_RNA) where: Base-Base interactions energy: -263.909 where: short stacking energy: -127.725 Base-Backbone interact. energy: -1.529 local terms energy: -123.672083 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -36.322 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: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -366.997327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.997327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.998689 (E_RNA) where: Base-Base interactions energy: -249.369 where: short stacking energy: -113.812 Base-Backbone interact. energy: -0.326 local terms energy: -117.303526 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -30.032 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: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -354.739476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.739476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.780620 (E_RNA) where: Base-Base interactions energy: -238.693 where: short stacking energy: -104.395 Base-Backbone interact. energy: -1.101 local terms energy: -114.986244 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -29.276 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: 4 ===================================== Write number: 348 Temperature: 1.150000 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: -332.406242 (E_RNA) where: Base-Base interactions energy: -224.091 where: short stacking energy: -102.003 Base-Backbone interact. energy: -0.040 local terms energy: -108.275864 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -26.309 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: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -303.075413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.075413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.142950 (E_RNA) where: Base-Base interactions energy: -202.627 where: short stacking energy: -93.131 Base-Backbone interact. energy: -0.354 local terms energy: -100.162781 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -25.033 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: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -312.365676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.365676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.786296 (E_RNA) where: Base-Base interactions energy: -206.285 where: short stacking energy: -101.855 Base-Backbone interact. energy: 0.605 local terms energy: -107.105430 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -276.778108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.778108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.070194 (E_RNA) where: Base-Base interactions energy: -181.563 where: short stacking energy: -94.994 Base-Backbone interact. energy: -0.140 local terms energy: -95.367093 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -265.304062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.304062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.596746 (E_RNA) where: Base-Base interactions energy: -162.025 where: short stacking energy: -79.216 Base-Backbone interact. energy: 1.227 local terms energy: -104.799017 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -17.612 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: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -387.598599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.598599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.620824 (E_RNA) where: Base-Base interactions energy: -257.840 where: short stacking energy: -116.011 Base-Backbone interact. energy: -0.042 local terms energy: -129.738228 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -35.348 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: 349 Temperature: 0.950000 Total energy: -394.695413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.695413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.733480 (E_RNA) where: Base-Base interactions energy: -272.360 where: short stacking energy: -133.235 Base-Backbone interact. energy: -0.424 local terms energy: -121.949494 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -38.866 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: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -395.001907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.001907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.081956 (E_RNA) where: Base-Base interactions energy: -263.161 where: short stacking energy: -127.978 Base-Backbone interact. energy: -0.324 local terms energy: -131.596552 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -38.297 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: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -380.010981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.010981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.037018 (E_RNA) where: Base-Base interactions energy: -264.054 where: short stacking energy: -115.916 Base-Backbone interact. energy: -0.079 local terms energy: -115.903677 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -37.808 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: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -374.183505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.183505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.270237 (E_RNA) where: Base-Base interactions energy: -255.713 where: short stacking energy: -125.011 Base-Backbone interact. energy: 1.205 local terms energy: -119.761460 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -360.898740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.898740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.968166 (E_RNA) where: Base-Base interactions energy: -260.723 where: short stacking energy: -112.470 Base-Backbone interact. energy: -0.865 local terms energy: -99.380622 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -26.369 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: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -296.956106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.956106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.080007 (E_RNA) where: Base-Base interactions energy: -194.879 where: short stacking energy: -96.247 Base-Backbone interact. energy: -0.229 local terms energy: -101.971779 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -291.603401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.603401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.783505 (E_RNA) where: Base-Base interactions energy: -194.389 where: short stacking energy: -102.656 Base-Backbone interact. energy: -0.778 local terms energy: -96.616747 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -284.976107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.976107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.177700 (E_RNA) where: Base-Base interactions energy: -177.966 where: short stacking energy: -79.621 Base-Backbone interact. energy: -0.261 local terms energy: -106.950074 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -286.307621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.307621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.503410 (E_RNA) where: Base-Base interactions energy: -188.186 where: short stacking energy: -80.666 Base-Backbone interact. energy: -0.698 local terms energy: -97.619278 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -16.058 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: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -408.391598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.391598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.392726 (E_RNA) where: Base-Base interactions energy: -271.737 where: short stacking energy: -135.548 Base-Backbone interact. energy: -1.372 local terms energy: -135.283704 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -37.647 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -396.302445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.302445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.319963 (E_RNA) where: Base-Base interactions energy: -265.852 where: short stacking energy: -126.121 Base-Backbone interact. energy: -0.010 local terms energy: -130.458145 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -396.618707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.618707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.660793 (E_RNA) where: Base-Base interactions energy: -267.717 where: short stacking energy: -125.534 Base-Backbone interact. energy: -1.498 local terms energy: -127.445804 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -37.364 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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -389.944700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.944700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.985638 (E_RNA) where: Base-Base interactions energy: -273.449 where: short stacking energy: -120.873 Base-Backbone interact. energy: -0.347 local terms energy: -116.190078 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -34.734 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: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -365.951064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.951064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.151510 (E_RNA) where: Base-Base interactions energy: -256.468 where: short stacking energy: -107.081 Base-Backbone interact. energy: -0.829 local terms energy: -108.853722 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -362.941623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.941623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.234564 (E_RNA) where: Base-Base interactions energy: -251.770 where: short stacking energy: -124.407 Base-Backbone interact. energy: -0.011 local terms energy: -111.453212 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -304.565261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.565261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.626180 (E_RNA) where: Base-Base interactions energy: -192.703 where: short stacking energy: -98.649 Base-Backbone interact. energy: -0.333 local terms energy: -111.590095 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -26.630 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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -298.471110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.471110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.599699 (E_RNA) where: Base-Base interactions energy: -194.924 where: short stacking energy: -99.016 Base-Backbone interact. energy: -1.007 local terms energy: -102.668405 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -301.773670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.773670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.777845 (E_RNA) where: Base-Base interactions energy: -210.274 where: short stacking energy: -95.239 Base-Backbone interact. energy: -0.311 local terms energy: -91.192678 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -26.303 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: 350 Temperature: 1.350000 Total energy: -290.071702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.071702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.369113 (E_RNA) where: Base-Base interactions energy: -190.890 where: short stacking energy: -86.907 Base-Backbone interact. energy: 1.315 local terms energy: -100.794459 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -21.536 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: 351 Temperature: 0.900000 Total energy: -412.192878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.192878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.215187 (E_RNA) where: Base-Base interactions energy: -275.024 where: short stacking energy: -129.623 Base-Backbone interact. energy: -0.291 local terms energy: -136.900256 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -38.877 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: 351 Temperature: 0.950000 Total energy: -399.074573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.074573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.109785 (E_RNA) where: Base-Base interactions energy: -270.937 where: short stacking energy: -127.858 Base-Backbone interact. energy: -0.185 local terms energy: -127.987414 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -34.497 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: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -381.381881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.381881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.425137 (E_RNA) where: Base-Base interactions energy: -248.717 where: short stacking energy: -112.153 Base-Backbone interact. energy: -0.005 local terms energy: -132.703364 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -34.414 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: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -394.811240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.811240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.192313 (E_RNA) where: Base-Base interactions energy: -266.238 where: short stacking energy: -128.130 Base-Backbone interact. energy: -0.010 local terms energy: -128.943890 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -355.871701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.871701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.049813 (E_RNA) where: Base-Base interactions energy: -229.036 where: short stacking energy: -105.003 Base-Backbone interact. energy: -0.044 local terms energy: -126.969511 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -348.395037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.395037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.410094 (E_RNA) where: Base-Base interactions energy: -249.439 where: short stacking energy: -112.783 Base-Backbone interact. energy: -0.062 local terms energy: -98.908841 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -36.534 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: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -303.442969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.442969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.626710 (E_RNA) where: Base-Base interactions energy: -203.315 where: short stacking energy: -95.544 Base-Backbone interact. energy: -0.078 local terms energy: -100.234014 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -26.773 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: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -340.470438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.470438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.632152 (E_RNA) where: Base-Base interactions energy: -231.495 where: short stacking energy: -121.128 Base-Backbone interact. energy: 2.620 local terms energy: -111.757150 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -322.166855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.166855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.474624 (E_RNA) where: Base-Base interactions energy: -223.777 where: short stacking energy: -102.615 Base-Backbone interact. energy: -0.176 local terms energy: -98.522189 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -26.203 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: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -240.412380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.412380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.466000 (E_RNA) where: Base-Base interactions energy: -159.309 where: short stacking energy: -73.894 Base-Backbone interact. energy: -0.567 local terms energy: -80.590168 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -397.761565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.761565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.761565 (E_RNA) where: Base-Base interactions energy: -271.945 where: short stacking energy: -128.034 Base-Backbone interact. energy: 0.274 local terms energy: -126.091202 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.000 (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: 352 Temperature: 0.950000 Total energy: -398.017407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.017407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.070413 (E_RNA) where: Base-Base interactions energy: -268.115 where: short stacking energy: -131.374 Base-Backbone interact. energy: -0.055 local terms energy: -129.900125 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -40.057 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: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -395.830210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.830210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.890162 (E_RNA) where: Base-Base interactions energy: -255.984 where: short stacking energy: -130.473 Base-Backbone interact. energy: -1.260 local terms energy: -138.646514 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -40.463 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: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -357.426161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.426161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.441267 (E_RNA) where: Base-Base interactions energy: -237.716 where: short stacking energy: -111.771 Base-Backbone interact. energy: -0.151 local terms energy: -119.573972 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -30.232 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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -378.872118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.872118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.049333 (E_RNA) where: Base-Base interactions energy: -257.391 where: short stacking energy: -126.475 Base-Backbone interact. energy: -0.668 local terms energy: -120.990838 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -315.225491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.225491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.253677 (E_RNA) where: Base-Base interactions energy: -214.939 where: short stacking energy: -98.399 Base-Backbone interact. energy: -0.048 local terms energy: -100.267083 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -27.121 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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -343.562711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.562711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.941395 (E_RNA) where: Base-Base interactions energy: -236.322 where: short stacking energy: -103.848 Base-Backbone interact. energy: 1.594 local terms energy: -109.213492 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -304.645437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.645437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.801644 (E_RNA) where: Base-Base interactions energy: -202.639 where: short stacking energy: -89.128 Base-Backbone interact. energy: -1.668 local terms energy: -100.494835 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -20.140 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: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -323.224349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.224349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.376804 (E_RNA) where: Base-Base interactions energy: -222.007 where: short stacking energy: -109.802 Base-Backbone interact. energy: -0.685 local terms energy: -100.684073 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -248.967473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.967473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.995318 (E_RNA) where: Base-Base interactions energy: -161.632 where: short stacking energy: -79.487 Base-Backbone interact. energy: 3.130 local terms energy: -90.493679 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -17.622 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: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -387.458569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.458569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.502866 (E_RNA) where: Base-Base interactions energy: -261.813 where: short stacking energy: -113.551 Base-Backbone interact. energy: -1.209 local terms energy: -124.481585 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -401.295257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.295257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.326359 (E_RNA) where: Base-Base interactions energy: -268.631 where: short stacking energy: -124.565 Base-Backbone interact. energy: -0.469 local terms energy: -132.226405 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -36.410 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: 353 Temperature: 1.000000 Total energy: -397.440880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.440880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.492382 (E_RNA) where: Base-Base interactions energy: -272.760 where: short stacking energy: -126.406 Base-Backbone interact. energy: -0.225 local terms energy: -124.507728 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -36.635 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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -347.976183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.976183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.270410 (E_RNA) where: Base-Base interactions energy: -238.492 where: short stacking energy: -114.753 Base-Backbone interact. energy: 2.765 local terms energy: -112.543519 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -28.561 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: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -356.120020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.120020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.159449 (E_RNA) where: Base-Base interactions energy: -231.874 where: short stacking energy: -106.383 Base-Backbone interact. energy: 2.308 local terms energy: -126.593273 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -32.958 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: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -339.763938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.763938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.810626 (E_RNA) where: Base-Base interactions energy: -240.192 where: short stacking energy: -107.283 Base-Backbone interact. energy: -0.417 local terms energy: -99.201881 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -28.552 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: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -315.643930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.643930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.693115 (E_RNA) where: Base-Base interactions energy: -210.823 where: short stacking energy: -99.216 Base-Backbone interact. energy: 1.050 local terms energy: -105.920082 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -23.626 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: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -302.312635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.312635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.926222 (E_RNA) where: Base-Base interactions energy: -193.423 where: short stacking energy: -91.272 Base-Backbone interact. energy: -0.021 local terms energy: -109.482230 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -24.724 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: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -307.916736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.916736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.949615 (E_RNA) where: Base-Base interactions energy: -213.828 where: short stacking energy: -92.791 Base-Backbone interact. energy: -0.173 local terms energy: -93.948473 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -25.804 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: 353 Temperature: 1.350000 Total energy: -247.222538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.222538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.526491 (E_RNA) where: Base-Base interactions energy: -165.083 where: short stacking energy: -79.579 Base-Backbone interact. energy: 1.072 local terms energy: -83.515324 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -406.548821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.548821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.886149 (E_RNA) where: Base-Base interactions energy: -269.593 where: short stacking energy: -135.880 Base-Backbone interact. energy: -0.497 local terms energy: -136.796764 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -393.844803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.844803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.005577 (E_RNA) where: Base-Base interactions energy: -269.425 where: short stacking energy: -123.400 Base-Backbone interact. energy: -1.603 local terms energy: -122.977648 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -390.898768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.898768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.970166 (E_RNA) where: Base-Base interactions energy: -267.778 where: short stacking energy: -122.954 Base-Backbone interact. energy: -0.550 local terms energy: -122.641821 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -36.509 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: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -365.017381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.017381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.044604 (E_RNA) where: Base-Base interactions energy: -239.129 where: short stacking energy: -127.509 Base-Backbone interact. energy: -0.316 local terms energy: -125.599431 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -36.236 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: 354 Temperature: 1.100000 Total energy: -350.502550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.502550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.853894 (E_RNA) where: Base-Base interactions energy: -226.066 where: short stacking energy: -117.564 Base-Backbone interact. energy: -0.002 local terms energy: -124.786163 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -345.606488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.606488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.609370 (E_RNA) where: Base-Base interactions energy: -235.273 where: short stacking energy: -111.795 Base-Backbone interact. energy: -0.465 local terms energy: -109.871558 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -33.259 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: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -309.208840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.208840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.259684 (E_RNA) where: Base-Base interactions energy: -213.999 where: short stacking energy: -102.335 Base-Backbone interact. energy: -0.060 local terms energy: -95.201109 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -28.078 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: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -312.055575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.055575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.191571 (E_RNA) where: Base-Base interactions energy: -218.752 where: short stacking energy: -104.504 Base-Backbone interact. energy: 0.285 local terms energy: -93.724614 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -22.463 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: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -299.855089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.855089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.916395 (E_RNA) where: Base-Base interactions energy: -203.904 where: short stacking energy: -96.925 Base-Backbone interact. energy: 1.144 local terms energy: -97.156255 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -29.169 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: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -264.522479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.522479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.669232 (E_RNA) where: Base-Base interactions energy: -182.425 where: short stacking energy: -76.275 Base-Backbone interact. energy: -0.234 local terms energy: -82.010383 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -18.427 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: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -405.928511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.928511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.990458 (E_RNA) where: Base-Base interactions energy: -275.344 where: short stacking energy: -136.539 Base-Backbone interact. energy: -0.097 local terms energy: -130.548953 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -37.331 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: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -397.578425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.578425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.955231 (E_RNA) where: Base-Base interactions energy: -272.657 where: short stacking energy: -120.509 Base-Backbone interact. energy: -0.913 local terms energy: -124.385675 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -373.584567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.584567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.824709 (E_RNA) where: Base-Base interactions energy: -257.080 where: short stacking energy: -121.283 Base-Backbone interact. energy: -0.353 local terms energy: -116.391259 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -385.748905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.748905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.786775 (E_RNA) where: Base-Base interactions energy: -263.153 where: short stacking energy: -135.960 Base-Backbone interact. energy: -1.150 local terms energy: -121.483791 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -36.312 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: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -355.992049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.992049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.095740 (E_RNA) where: Base-Base interactions energy: -240.285 where: short stacking energy: -117.706 Base-Backbone interact. energy: -1.303 local terms energy: -114.508031 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -351.058798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.058798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.183106 (E_RNA) where: Base-Base interactions energy: -237.909 where: short stacking energy: -121.162 Base-Backbone interact. energy: -0.011 local terms energy: -113.262809 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -34.259 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: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -320.180983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.180983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.426114 (E_RNA) where: Base-Base interactions energy: -206.607 where: short stacking energy: -96.503 Base-Backbone interact. energy: -0.263 local terms energy: -113.556188 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -319.793989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.793989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.039453 (E_RNA) where: Base-Base interactions energy: -218.330 where: short stacking energy: -95.647 Base-Backbone interact. energy: -0.319 local terms energy: -101.390239 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -284.358020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.358020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.679392 (E_RNA) where: Base-Base interactions energy: -176.453 where: short stacking energy: -78.735 Base-Backbone interact. energy: -0.893 local terms energy: -107.333412 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -19.548 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: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -269.435075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.435075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.544066 (E_RNA) where: Base-Base interactions energy: -180.456 where: short stacking energy: -77.613 Base-Backbone interact. energy: -0.240 local terms energy: -88.848666 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -18.903 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: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -408.379726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.379726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.668859 (E_RNA) where: Base-Base interactions energy: -273.093 where: short stacking energy: -127.226 Base-Backbone interact. energy: -0.108 local terms energy: -135.468103 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -391.162086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.162086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.251091 (E_RNA) where: Base-Base interactions energy: -262.398 where: short stacking energy: -116.018 Base-Backbone interact. energy: -0.294 local terms energy: -128.559766 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -36.903 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: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -400.925352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.925352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.933096 (E_RNA) where: Base-Base interactions energy: -270.198 where: short stacking energy: -129.776 Base-Backbone interact. energy: -0.666 local terms energy: -130.068895 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -37.277 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: 356 Temperature: 1.050000 Total energy: -372.177013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.177013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.426930 (E_RNA) where: Base-Base interactions energy: -245.435 where: short stacking energy: -115.776 Base-Backbone interact. energy: -0.123 local terms energy: -126.869188 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -337.847958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.847958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.976782 (E_RNA) where: Base-Base interactions energy: -223.125 where: short stacking energy: -109.500 Base-Backbone interact. energy: -0.373 local terms energy: -114.478131 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -31.848 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: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -351.575332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.575332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.689138 (E_RNA) where: Base-Base interactions energy: -237.071 where: short stacking energy: -124.414 Base-Backbone interact. energy: -0.151 local terms energy: -114.467020 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -338.464930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.464930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.482236 (E_RNA) where: Base-Base interactions energy: -218.682 where: short stacking energy: -110.736 Base-Backbone interact. energy: -0.139 local terms energy: -119.660650 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -32.228 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: 356 Temperature: 1.250000 Total energy: -326.845434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.845434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.867123 (E_RNA) where: Base-Base interactions energy: -217.176 where: short stacking energy: -109.196 Base-Backbone interact. energy: -1.263 local terms energy: -108.428083 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -285.617317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.617317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.793015 (E_RNA) where: Base-Base interactions energy: -183.092 where: short stacking energy: -92.663 Base-Backbone interact. energy: -0.055 local terms energy: -102.645776 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -26.726 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: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -232.314586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.314586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.457092 (E_RNA) where: Base-Base interactions energy: -147.067 where: short stacking energy: -68.996 Base-Backbone interact. energy: -0.522 local terms energy: -84.868480 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -6.507 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: 357 Temperature: 0.900000 Total energy: -400.648425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.648425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.786601 (E_RNA) where: Base-Base interactions energy: -265.552 where: short stacking energy: -130.078 Base-Backbone interact. energy: -0.281 local terms energy: -134.953628 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -396.443141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.443141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.472447 (E_RNA) where: Base-Base interactions energy: -268.012 where: short stacking energy: -126.472 Base-Backbone interact. energy: -0.927 local terms energy: -127.533554 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -36.891 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: 357 Temperature: 1.000000 Total energy: -386.514786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.514786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.588682 (E_RNA) where: Base-Base interactions energy: -266.937 where: short stacking energy: -132.479 Base-Backbone interact. energy: -1.444 local terms energy: -118.208277 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -33.624 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: 357 Temperature: 1.050000 Total energy: -384.252440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.252440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.290657 (E_RNA) where: Base-Base interactions energy: -262.279 where: short stacking energy: -114.459 Base-Backbone interact. energy: -0.176 local terms energy: -121.835352 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -33.217 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: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -366.416729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.416729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.573012 (E_RNA) where: Base-Base interactions energy: -238.316 where: short stacking energy: -117.116 Base-Backbone interact. energy: -0.416 local terms energy: -127.840947 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -37.249 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: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -332.590099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.590099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.660617 (E_RNA) where: Base-Base interactions energy: -228.117 where: short stacking energy: -105.509 Base-Backbone interact. energy: -0.853 local terms energy: -103.690132 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -324.675789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.675789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.776639 (E_RNA) where: Base-Base interactions energy: -220.228 where: short stacking energy: -103.130 Base-Backbone interact. energy: 0.056 local terms energy: -104.604411 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -295.663912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.663912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.691537 (E_RNA) where: Base-Base interactions energy: -192.364 where: short stacking energy: -87.546 Base-Backbone interact. energy: -0.322 local terms energy: -103.005457 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -25.892 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: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -331.074660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.074660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.146984 (E_RNA) where: Base-Base interactions energy: -219.196 where: short stacking energy: -88.730 Base-Backbone interact. energy: 4.016 local terms energy: -115.966568 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -24.912 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: 357 Temperature: 1.350000 Total energy: -255.041375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.041375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.215233 (E_RNA) where: Base-Base interactions energy: -174.316 where: short stacking energy: -88.828 Base-Backbone interact. energy: -0.468 local terms energy: -80.430943 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -21.956 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: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -402.368460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.368460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.368460 (E_RNA) where: Base-Base interactions energy: -272.833 where: short stacking energy: -127.736 Base-Backbone interact. energy: -0.121 local terms energy: -129.414932 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -38.855 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: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -389.615248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.615248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.731559 (E_RNA) where: Base-Base interactions energy: -266.937 where: short stacking energy: -128.909 Base-Backbone interact. energy: 0.273 local terms energy: -123.067157 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -34.788 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: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -395.805568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.805568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.818112 (E_RNA) where: Base-Base interactions energy: -272.002 where: short stacking energy: -131.861 Base-Backbone interact. energy: -0.400 local terms energy: -123.416728 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -367.277306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.277306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.383359 (E_RNA) where: Base-Base interactions energy: -243.925 where: short stacking energy: -123.479 Base-Backbone interact. energy: -1.540 local terms energy: -121.918640 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -35.554 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: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -374.280190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.280190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.337167 (E_RNA) where: Base-Base interactions energy: -253.297 where: short stacking energy: -122.965 Base-Backbone interact. energy: -0.606 local terms energy: -120.433888 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -351.851064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.851064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.933312 (E_RNA) where: Base-Base interactions energy: -243.367 where: short stacking energy: -123.602 Base-Backbone interact. energy: -1.337 local terms energy: -107.229816 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -36.296 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: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -329.800004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.800004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.835065 (E_RNA) where: Base-Base interactions energy: -217.605 where: short stacking energy: -99.104 Base-Backbone interact. energy: -0.577 local terms energy: -111.652441 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -28.413 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: 358 Temperature: 1.250000 Total energy: -309.405884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.405884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.512556 (E_RNA) where: Base-Base interactions energy: -205.675 where: short stacking energy: -108.949 Base-Backbone interact. energy: -0.298 local terms energy: -103.539553 where: bonds (distance) C4'-P energy: -10.040 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -30.134 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: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -276.295899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.295899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.295899 (E_RNA) where: Base-Base interactions energy: -171.204 where: short stacking energy: -85.782 Base-Backbone interact. energy: -0.230 local terms energy: -104.862020 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -20.457 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: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -284.486662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.486662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.568002 (E_RNA) where: Base-Base interactions energy: -189.326 where: short stacking energy: -87.953 Base-Backbone interact. energy: -0.661 local terms energy: -94.581657 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -22.005 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: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -402.291173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.291173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.306378 (E_RNA) where: Base-Base interactions energy: -271.757 where: short stacking energy: -121.909 Base-Backbone interact. energy: 0.517 local terms energy: -131.065769 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -40.668 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: 359 Temperature: 0.950000 Total energy: -400.900319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.900319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.991424 (E_RNA) where: Base-Base interactions energy: -267.026 where: short stacking energy: -134.162 Base-Backbone interact. energy: -0.362 local terms energy: -133.603182 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -394.144834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.144834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.305422 (E_RNA) where: Base-Base interactions energy: -259.033 where: short stacking energy: -128.389 Base-Backbone interact. energy: -0.613 local terms energy: -134.659213 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -39.835 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: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -359.193099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.193099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.223171 (E_RNA) where: Base-Base interactions energy: -248.885 where: short stacking energy: -118.589 Base-Backbone interact. energy: -0.226 local terms energy: -110.112615 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -378.398410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.398410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.555182 (E_RNA) where: Base-Base interactions energy: -244.258 where: short stacking energy: -118.387 Base-Backbone interact. energy: -0.968 local terms energy: -133.329384 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -35.072 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: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -335.513507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.513507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.601899 (E_RNA) where: Base-Base interactions energy: -224.338 where: short stacking energy: -100.927 Base-Backbone interact. energy: -0.457 local terms energy: -110.806199 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -318.550333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.550333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.599861 (E_RNA) where: Base-Base interactions energy: -216.360 where: short stacking energy: -102.157 Base-Backbone interact. energy: 0.864 local terms energy: -103.103590 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -28.173 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: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -335.477437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.477437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.533367 (E_RNA) where: Base-Base interactions energy: -234.501 where: short stacking energy: -121.223 Base-Backbone interact. energy: -0.028 local terms energy: -101.004187 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -33.114 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: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -318.800729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.800729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.924457 (E_RNA) where: Base-Base interactions energy: -220.903 where: short stacking energy: -98.799 Base-Backbone interact. energy: -0.762 local terms energy: -97.259752 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -10.634 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -288.181057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.181057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.224259 (E_RNA) where: Base-Base interactions energy: -192.241 where: short stacking energy: -90.282 Base-Backbone interact. energy: -0.249 local terms energy: -95.734422 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -17.509 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: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -404.421373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.421373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.573370 (E_RNA) where: Base-Base interactions energy: -278.002 where: short stacking energy: -128.890 Base-Backbone interact. energy: -0.912 local terms energy: -125.658631 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -39.923 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: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -395.930252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.930252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.095167 (E_RNA) where: Base-Base interactions energy: -267.523 where: short stacking energy: -122.102 Base-Backbone interact. energy: -0.363 local terms energy: -128.209266 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -395.366440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.366440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.455490 (E_RNA) where: Base-Base interactions energy: -262.743 where: short stacking energy: -122.691 Base-Backbone interact. energy: -0.759 local terms energy: -131.953363 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -37.016 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: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -386.716241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.716241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.778914 (E_RNA) where: Base-Base interactions energy: -271.146 where: short stacking energy: -134.002 Base-Backbone interact. energy: -0.045 local terms energy: -115.588243 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -37.861 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: 360 Temperature: 1.100000 Total energy: -368.812010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.812010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.827207 (E_RNA) where: Base-Base interactions energy: -247.924 where: short stacking energy: -115.067 Base-Backbone interact. energy: -0.701 local terms energy: -120.201794 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -356.107262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.107262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.129163 (E_RNA) where: Base-Base interactions energy: -240.787 where: short stacking energy: -105.851 Base-Backbone interact. energy: -0.295 local terms energy: -115.047253 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -31.461 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: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -309.420589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.420589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.464926 (E_RNA) where: Base-Base interactions energy: -193.921 where: short stacking energy: -83.013 Base-Backbone interact. energy: 0.133 local terms energy: -115.677059 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -18.626 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: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -341.253212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.253212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.419212 (E_RNA) where: Base-Base interactions energy: -232.753 where: short stacking energy: -107.855 Base-Backbone interact. energy: -0.051 local terms energy: -108.615091 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -29.008 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: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -295.690316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.690316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.848572 (E_RNA) where: Base-Base interactions energy: -200.779 where: short stacking energy: -87.001 Base-Backbone interact. energy: -0.036 local terms energy: -95.033643 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -17.810 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: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -252.813690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.813690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.084809 (E_RNA) where: Base-Base interactions energy: -156.602 where: short stacking energy: -74.447 Base-Backbone interact. energy: -0.396 local terms energy: -96.087098 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -10.927 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -20.382 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: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -409.616817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.616817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.723618 (E_RNA) where: Base-Base interactions energy: -280.213 where: short stacking energy: -133.742 Base-Backbone interact. energy: -0.273 local terms energy: -129.238348 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -38.639 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: 361 Temperature: 0.950000 Total energy: -408.470795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.470795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.579051 (E_RNA) where: Base-Base interactions energy: -276.901 where: short stacking energy: -136.073 Base-Backbone interact. energy: -0.228 local terms energy: -131.449802 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -38.906 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: 361 Temperature: 1.000000 Total energy: -393.167105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.167105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.267625 (E_RNA) where: Base-Base interactions energy: -255.863 where: short stacking energy: -126.727 Base-Backbone interact. energy: -0.349 local terms energy: -137.055760 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -359.939829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.939829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.973813 (E_RNA) where: Base-Base interactions energy: -242.089 where: short stacking energy: -121.724 Base-Backbone interact. energy: -0.217 local terms energy: -117.667877 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -33.222 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: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -382.453377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.453377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.512657 (E_RNA) where: Base-Base interactions energy: -256.836 where: short stacking energy: -119.348 Base-Backbone interact. energy: -0.026 local terms energy: -125.650391 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -37.252 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -345.624005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.624005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.804822 (E_RNA) where: Base-Base interactions energy: -241.225 where: short stacking energy: -111.512 Base-Backbone interact. energy: -0.241 local terms energy: -104.339360 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -328.152420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.152420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.339272 (E_RNA) where: Base-Base interactions energy: -216.964 where: short stacking energy: -97.509 Base-Backbone interact. energy: -0.106 local terms energy: -111.269234 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -335.181111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.181111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.225730 (E_RNA) where: Base-Base interactions energy: -233.680 where: short stacking energy: -105.383 Base-Backbone interact. energy: 0.320 local terms energy: -101.865553 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -27.220 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -267.958309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.958309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.121942 (E_RNA) where: Base-Base interactions energy: -178.169 where: short stacking energy: -75.794 Base-Backbone interact. energy: 1.039 local terms energy: -90.992217 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -12.914 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: 361 Temperature: 1.350000 Total energy: -265.728169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.728169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.743598 (E_RNA) where: Base-Base interactions energy: -178.210 where: short stacking energy: -90.805 Base-Backbone interact. energy: -0.332 local terms energy: -87.201590 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -10.704 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -19.538 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: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -408.347557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.347557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.347557 (E_RNA) where: Base-Base interactions energy: -271.015 where: short stacking energy: -132.951 Base-Backbone interact. energy: -0.768 local terms energy: -136.563899 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: -0.000 (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: 362 Temperature: 0.950000 Total energy: -405.248909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.248909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.370280 (E_RNA) where: Base-Base interactions energy: -279.062 where: short stacking energy: -130.480 Base-Backbone interact. energy: -0.558 local terms energy: -125.749930 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -389.333186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.333186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.372562 (E_RNA) where: Base-Base interactions energy: -260.051 where: short stacking energy: -119.768 Base-Backbone interact. energy: -0.002 local terms energy: -129.319489 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -39.790 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: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -355.917859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.917859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.576260 (E_RNA) where: Base-Base interactions energy: -233.635 where: short stacking energy: -105.150 Base-Backbone interact. energy: -0.366 local terms energy: -122.575484 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -33.317 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: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -367.036829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.036829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.036829 (E_RNA) where: Base-Base interactions energy: -241.857 where: short stacking energy: -118.343 Base-Backbone interact. energy: -0.699 local terms energy: -124.480035 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: -0.000 (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: 362 Temperature: 1.150000 Total energy: -315.571149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.571149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.626138 (E_RNA) where: Base-Base interactions energy: -201.122 where: short stacking energy: -92.113 Base-Backbone interact. energy: 0.047 local terms energy: -114.551096 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -22.366 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: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -326.139992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.139992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.402274 (E_RNA) where: Base-Base interactions energy: -220.297 where: short stacking energy: -99.626 Base-Backbone interact. energy: -0.110 local terms energy: -105.994784 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -28.929 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: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -327.498561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.498561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.619172 (E_RNA) where: Base-Base interactions energy: -219.503 where: short stacking energy: -111.130 Base-Backbone interact. energy: -0.741 local terms energy: -107.374333 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -27.905 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: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -265.860217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.860217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.222072 (E_RNA) where: Base-Base interactions energy: -173.980 where: short stacking energy: -84.911 Base-Backbone interact. energy: -0.191 local terms energy: -92.050904 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -19.139 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: 362 Temperature: 1.350000 Total energy: -261.922848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.922848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.969234 (E_RNA) where: Base-Base interactions energy: -176.739 where: short stacking energy: -91.448 Base-Backbone interact. energy: -2.157 local terms energy: -83.073484 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -18.107 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: 363 Temperature: 0.900000 Total energy: -405.180545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.180545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.216352 (E_RNA) where: Base-Base interactions energy: -278.256 where: short stacking energy: -129.471 Base-Backbone interact. energy: -0.877 local terms energy: -126.082971 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -38.136 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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -408.519794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.519794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.557469 (E_RNA) where: Base-Base interactions energy: -277.495 where: short stacking energy: -126.063 Base-Backbone interact. energy: -1.042 local terms energy: -130.020105 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -36.037 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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -393.676670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.676670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.678086 (E_RNA) where: Base-Base interactions energy: -270.814 where: short stacking energy: -125.884 Base-Backbone interact. energy: -0.030 local terms energy: -122.833928 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -37.346 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: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -345.662915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.662915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.784808 (E_RNA) where: Base-Base interactions energy: -233.678 where: short stacking energy: -107.716 Base-Backbone interact. energy: -0.371 local terms energy: -111.735869 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -29.116 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: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -352.561714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.561714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.569555 (E_RNA) where: Base-Base interactions energy: -240.485 where: short stacking energy: -119.102 Base-Backbone interact. energy: -0.354 local terms energy: -111.730641 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -32.590 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: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -327.959933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.959933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.959933 (E_RNA) where: Base-Base interactions energy: -217.355 where: short stacking energy: -107.588 Base-Backbone interact. energy: 1.065 local terms energy: -111.669830 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -31.752 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: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -329.492629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.492629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.570245 (E_RNA) where: Base-Base interactions energy: -221.267 where: short stacking energy: -96.093 Base-Backbone interact. energy: -0.221 local terms energy: -108.081866 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -30.662 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: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -287.092932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.092932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.146879 (E_RNA) where: Base-Base interactions energy: -200.800 where: short stacking energy: -99.078 Base-Backbone interact. energy: 1.007 local terms energy: -87.353582 where: bonds (distance) C4'-P energy: -7.865 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -23.073 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: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -260.209123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.209123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.310335 (E_RNA) where: Base-Base interactions energy: -160.813 where: short stacking energy: -72.189 Base-Backbone interact. energy: -0.035 local terms energy: -99.462699 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -15.208 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: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -262.584028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.584028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.745098 (E_RNA) where: Base-Base interactions energy: -166.346 where: short stacking energy: -76.997 Base-Backbone interact. energy: -0.536 local terms energy: -95.862919 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -16.539 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: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -408.663934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.663934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.717801 (E_RNA) where: Base-Base interactions energy: -279.449 where: short stacking energy: -129.685 Base-Backbone interact. energy: -0.639 local terms energy: -128.629984 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -39.747 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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -405.167831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.167831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.184092 (E_RNA) where: Base-Base interactions energy: -270.122 where: short stacking energy: -134.511 Base-Backbone interact. energy: -0.180 local terms energy: -134.882739 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -40.971 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -389.849077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.849077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.865944 (E_RNA) where: Base-Base interactions energy: -258.746 where: short stacking energy: -129.426 Base-Backbone interact. energy: -0.173 local terms energy: -130.946903 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -37.602 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: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -339.059242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.059242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.085059 (E_RNA) where: Base-Base interactions energy: -224.042 where: short stacking energy: -104.981 Base-Backbone interact. energy: -1.935 local terms energy: -113.107359 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -22.395 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: 364 Temperature: 1.100000 Total energy: -357.900853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.900853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.976114 (E_RNA) where: Base-Base interactions energy: -233.563 where: short stacking energy: -120.855 Base-Backbone interact. energy: -0.011 local terms energy: -124.401896 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -36.998 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: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -323.442753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.442753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.680226 (E_RNA) where: Base-Base interactions energy: -209.155 where: short stacking energy: -97.307 Base-Backbone interact. energy: -0.146 local terms energy: -114.378723 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -345.395510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.395510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.451666 (E_RNA) where: Base-Base interactions energy: -241.778 where: short stacking energy: -108.361 Base-Backbone interact. energy: -0.078 local terms energy: -103.594887 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -28.168 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: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -276.951245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.951245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.050739 (E_RNA) where: Base-Base interactions energy: -189.323 where: short stacking energy: -93.615 Base-Backbone interact. energy: -0.929 local terms energy: -86.798619 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -22.942 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: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -277.694039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.694039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.770813 (E_RNA) where: Base-Base interactions energy: -182.173 where: short stacking energy: -87.668 Base-Backbone interact. energy: 5.497 local terms energy: -101.094819 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -17.560 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: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -247.622999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.622999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.759429 (E_RNA) where: Base-Base interactions energy: -165.807 where: short stacking energy: -78.239 Base-Backbone interact. energy: -0.310 local terms energy: -81.642470 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -403.583709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.583709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.609955 (E_RNA) where: Base-Base interactions energy: -273.486 where: short stacking energy: -128.697 Base-Backbone interact. energy: -0.586 local terms energy: -129.537186 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -37.534 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: 365 Temperature: 0.950000 Total energy: -398.444893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.444893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.444893 (E_RNA) where: Base-Base interactions energy: -265.858 where: short stacking energy: -127.136 Base-Backbone interact. energy: -0.826 local terms energy: -131.760994 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.000 (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: 365 Temperature: 1.000000 Total energy: -397.102969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.102969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.275389 (E_RNA) where: Base-Base interactions energy: -268.351 where: short stacking energy: -131.386 Base-Backbone interact. energy: -0.577 local terms energy: -128.347500 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -368.091896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.091896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.297626 (E_RNA) where: Base-Base interactions energy: -250.933 where: short stacking energy: -124.329 Base-Backbone interact. energy: -0.322 local terms energy: -117.043392 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -32.974 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: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -359.726240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.726240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.899391 (E_RNA) where: Base-Base interactions energy: -244.189 where: short stacking energy: -122.190 Base-Backbone interact. energy: -0.542 local terms energy: -115.168311 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -339.417814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.417814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.655366 (E_RNA) where: Base-Base interactions energy: -231.008 where: short stacking energy: -108.521 Base-Backbone interact. energy: 1.359 local terms energy: -110.006188 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -28.140 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: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -333.490051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.490051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.727362 (E_RNA) where: Base-Base interactions energy: -220.706 where: short stacking energy: -105.596 Base-Backbone interact. energy: -0.191 local terms energy: -112.830350 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -291.060360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.060360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.122638 (E_RNA) where: Base-Base interactions energy: -194.156 where: short stacking energy: -95.691 Base-Backbone interact. energy: -0.194 local terms energy: -96.772572 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -26.057 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -293.102210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.102210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.205517 (E_RNA) where: Base-Base interactions energy: -196.310 where: short stacking energy: -95.384 Base-Backbone interact. energy: -0.079 local terms energy: -96.816571 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -255.482776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.482776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.843495 (E_RNA) where: Base-Base interactions energy: -165.934 where: short stacking energy: -81.486 Base-Backbone interact. energy: -0.623 local terms energy: -89.286467 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -15.342 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: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -398.506933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.506933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.506933 (E_RNA) where: Base-Base interactions energy: -264.377 where: short stacking energy: -122.108 Base-Backbone interact. energy: -0.151 local terms energy: -133.979064 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 0.000 (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: 366 Temperature: 0.950000 Total energy: -394.139214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.139214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.185754 (E_RNA) where: Base-Base interactions energy: -261.115 where: short stacking energy: -125.894 Base-Backbone interact. energy: -0.073 local terms energy: -132.997784 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -38.123 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: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -391.114818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.114818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.471907 (E_RNA) where: Base-Base interactions energy: -268.183 where: short stacking energy: -128.895 Base-Backbone interact. energy: -0.144 local terms energy: -123.144906 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -382.054157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.054157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.117873 (E_RNA) where: Base-Base interactions energy: -256.252 where: short stacking energy: -110.587 Base-Backbone interact. energy: -0.396 local terms energy: -125.469823 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -36.067 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: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -369.817768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.817768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.817768 (E_RNA) where: Base-Base interactions energy: -244.568 where: short stacking energy: -118.772 Base-Backbone interact. energy: -0.038 local terms energy: -125.211354 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -36.191 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: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -328.944796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.944796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.944796 (E_RNA) where: Base-Base interactions energy: -220.740 where: short stacking energy: -93.803 Base-Backbone interact. energy: -0.866 local terms energy: -107.338799 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 0.000 (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: 366 Temperature: 1.200000 Total energy: -317.684850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.684850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.734473 (E_RNA) where: Base-Base interactions energy: -222.228 where: short stacking energy: -105.319 Base-Backbone interact. energy: 0.190 local terms energy: -95.696672 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -25.083 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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -292.891998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.891998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.930614 (E_RNA) where: Base-Base interactions energy: -177.673 where: short stacking energy: -76.579 Base-Backbone interact. energy: -0.876 local terms energy: -114.381901 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -20.406 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: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -294.724213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.724213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.808277 (E_RNA) where: Base-Base interactions energy: -196.552 where: short stacking energy: -96.796 Base-Backbone interact. energy: -0.564 local terms energy: -97.692160 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -10.666 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -27.209 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: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -285.519068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.519068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.521142 (E_RNA) where: Base-Base interactions energy: -191.769 where: short stacking energy: -80.367 Base-Backbone interact. energy: 0.534 local terms energy: -94.286087 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -19.652 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: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -405.565473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.565473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.786106 (E_RNA) where: Base-Base interactions energy: -270.999 where: short stacking energy: -123.904 Base-Backbone interact. energy: -0.423 local terms energy: -134.363566 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -401.220854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.220854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.327930 (E_RNA) where: Base-Base interactions energy: -265.275 where: short stacking energy: -128.740 Base-Backbone interact. energy: -2.221 local terms energy: -133.831934 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -33.473 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: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -368.329343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.329343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.369921 (E_RNA) where: Base-Base interactions energy: -248.044 where: short stacking energy: -115.733 Base-Backbone interact. energy: -0.053 local terms energy: -120.273026 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -386.346407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.346407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.349667 (E_RNA) where: Base-Base interactions energy: -261.826 where: short stacking energy: -128.503 Base-Backbone interact. energy: 0.161 local terms energy: -124.684136 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -37.423 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: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -354.349023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.349023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.409934 (E_RNA) where: Base-Base interactions energy: -237.637 where: short stacking energy: -106.818 Base-Backbone interact. energy: -0.404 local terms energy: -116.369656 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -325.280098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.280098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.439231 (E_RNA) where: Base-Base interactions energy: -211.292 where: short stacking energy: -101.876 Base-Backbone interact. energy: -0.082 local terms energy: -114.064661 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -334.517181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.517181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.558235 (E_RNA) where: Base-Base interactions energy: -224.224 where: short stacking energy: -96.388 Base-Backbone interact. energy: -0.104 local terms energy: -110.229972 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -29.638 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: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -266.607059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.607059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.725701 (E_RNA) where: Base-Base interactions energy: -171.211 where: short stacking energy: -84.324 Base-Backbone interact. energy: -0.875 local terms energy: -94.639700 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -266.678769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.678769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.840974 (E_RNA) where: Base-Base interactions energy: -170.655 where: short stacking energy: -82.528 Base-Backbone interact. energy: -0.130 local terms energy: -96.056083 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -17.362 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: 367 Temperature: 1.350000 Total energy: -281.841077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.841077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.015530 (E_RNA) where: Base-Base interactions energy: -195.319 where: short stacking energy: -92.703 Base-Backbone interact. energy: 0.102 local terms energy: -86.799117 where: bonds (distance) C4'-P energy: -10.010 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -21.760 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: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -408.666207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.666207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.674491 (E_RNA) where: Base-Base interactions energy: -278.554 where: short stacking energy: -136.791 Base-Backbone interact. energy: -0.241 local terms energy: -129.879190 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -39.744 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: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -397.101365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.101365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.101365 (E_RNA) where: Base-Base interactions energy: -280.956 where: short stacking energy: -109.243 Base-Backbone interact. energy: -1.264 local terms energy: -114.880718 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -31.176 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: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -392.324465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.324465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.487584 (E_RNA) where: Base-Base interactions energy: -255.758 where: short stacking energy: -117.327 Base-Backbone interact. energy: -0.825 local terms energy: -135.904151 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -377.601308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.601308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.615519 (E_RNA) where: Base-Base interactions energy: -255.903 where: short stacking energy: -114.663 Base-Backbone interact. energy: -2.438 local terms energy: -119.274101 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -33.288 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: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -338.295147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.295147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.345442 (E_RNA) where: Base-Base interactions energy: -221.095 where: short stacking energy: -107.980 Base-Backbone interact. energy: -2.176 local terms energy: -115.074544 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -30.670 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: 368 Temperature: 1.150000 Total energy: -326.214385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.214385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.257150 (E_RNA) where: Base-Base interactions energy: -218.593 where: short stacking energy: -100.289 Base-Backbone interact. energy: -0.756 local terms energy: -106.908977 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -330.511129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.511129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.890287 (E_RNA) where: Base-Base interactions energy: -212.913 where: short stacking energy: -96.115 Base-Backbone interact. energy: -1.274 local terms energy: -116.702766 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -30.608 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -284.838267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.838267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.996535 (E_RNA) where: Base-Base interactions energy: -183.162 where: short stacking energy: -99.062 Base-Backbone interact. energy: -0.254 local terms energy: -101.580242 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -20.205 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: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -271.943653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.943653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.131896 (E_RNA) where: Base-Base interactions energy: -180.776 where: short stacking energy: -78.269 Base-Backbone interact. energy: 1.196 local terms energy: -92.551848 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -22.417 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: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -254.627271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.627271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.059894 (E_RNA) where: Base-Base interactions energy: -165.615 where: short stacking energy: -77.072 Base-Backbone interact. energy: -0.762 local terms energy: -88.683157 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -21.740 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -404.543441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.543441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.616027 (E_RNA) where: Base-Base interactions energy: -276.561 where: short stacking energy: -128.491 Base-Backbone interact. energy: -0.017 local terms energy: -128.037642 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -37.099 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: 369 Temperature: 0.950000 Total energy: -399.945172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.945172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.970949 (E_RNA) where: Base-Base interactions energy: -274.963 where: short stacking energy: -133.891 Base-Backbone interact. energy: -0.008 local terms energy: -125.000074 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -32.812 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: 369 Temperature: 1.000000 Total energy: -387.592325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.592325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.693852 (E_RNA) where: Base-Base interactions energy: -260.001 where: short stacking energy: -119.219 Base-Backbone interact. energy: -1.078 local terms energy: -126.615060 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -38.815 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: 369 Temperature: 1.050000 Total energy: -358.202791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.202791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.274117 (E_RNA) where: Base-Base interactions energy: -231.247 where: short stacking energy: -120.083 Base-Backbone interact. energy: -0.845 local terms energy: -126.181719 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -33.172 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: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -360.567049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.567049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.596746 (E_RNA) where: Base-Base interactions energy: -240.915 where: short stacking energy: -118.049 Base-Backbone interact. energy: 0.570 local terms energy: -120.251805 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -34.888 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: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -340.649510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.649510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.889343 (E_RNA) where: Base-Base interactions energy: -240.678 where: short stacking energy: -115.976 Base-Backbone interact. energy: 0.745 local terms energy: -100.957011 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -331.239401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.239401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.311944 (E_RNA) where: Base-Base interactions energy: -208.811 where: short stacking energy: -103.145 Base-Backbone interact. energy: -0.076 local terms energy: -122.424575 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -310.765757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.765757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.786687 (E_RNA) where: Base-Base interactions energy: -205.644 where: short stacking energy: -99.596 Base-Backbone interact. energy: -0.658 local terms energy: -104.485337 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -32.519 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: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -295.371724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.371724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.676886 (E_RNA) where: Base-Base interactions energy: -191.970 where: short stacking energy: -83.233 Base-Backbone interact. energy: -0.761 local terms energy: -102.946354 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -269.237801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.237801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.318616 (E_RNA) where: Base-Base interactions energy: -176.441 where: short stacking energy: -81.971 Base-Backbone interact. energy: -0.085 local terms energy: -92.792860 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -19.691 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: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -407.516002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.516002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.589837 (E_RNA) where: Base-Base interactions energy: -271.872 where: short stacking energy: -127.861 Base-Backbone interact. energy: -0.065 local terms energy: -135.652315 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -37.275 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: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -398.269303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.269303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.353143 (E_RNA) where: Base-Base interactions energy: -275.061 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.003 local terms energy: -123.288885 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -34.188 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: 370 Temperature: 1.000000 Total energy: -339.892130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.892130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.960953 (E_RNA) where: Base-Base interactions energy: -229.020 where: short stacking energy: -102.602 Base-Backbone interact. energy: -0.466 local terms energy: -110.474370 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -27.742 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: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -387.733136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.733136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.738657 (E_RNA) where: Base-Base interactions energy: -259.241 where: short stacking energy: -116.217 Base-Backbone interact. energy: -0.388 local terms energy: -128.110215 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -36.280 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: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -380.843521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.843521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.901890 (E_RNA) where: Base-Base interactions energy: -267.314 where: short stacking energy: -120.489 Base-Backbone interact. energy: -0.123 local terms energy: -113.464528 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -33.432 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: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -323.101087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.101087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.127420 (E_RNA) where: Base-Base interactions energy: -217.194 where: short stacking energy: -91.082 Base-Backbone interact. energy: -0.038 local terms energy: -105.896119 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -26.779 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: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -335.025675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.025675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.183093 (E_RNA) where: Base-Base interactions energy: -224.946 where: short stacking energy: -106.068 Base-Backbone interact. energy: -0.512 local terms energy: -109.724652 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -29.602 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: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -317.714460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.714460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.022583 (E_RNA) where: Base-Base interactions energy: -205.468 where: short stacking energy: -91.258 Base-Backbone interact. energy: -0.061 local terms energy: -112.493623 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -281.703228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.703228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.935197 (E_RNA) where: Base-Base interactions energy: -180.984 where: short stacking energy: -86.976 Base-Backbone interact. energy: -0.705 local terms energy: -100.245715 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -23.997 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: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -270.738348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.738348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.738348 (E_RNA) where: Base-Base interactions energy: -177.699 where: short stacking energy: -82.830 Base-Backbone interact. energy: -1.723 local terms energy: -91.316108 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 0.000 (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: 371 Temperature: 0.900000 Total energy: -417.951336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.951336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.985798 (E_RNA) where: Base-Base interactions energy: -278.659 where: short stacking energy: -134.472 Base-Backbone interact. energy: -1.525 local terms energy: -137.801957 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -37.095 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: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -407.407320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.407320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.468243 (E_RNA) where: Base-Base interactions energy: -270.145 where: short stacking energy: -128.814 Base-Backbone interact. energy: -0.002 local terms energy: -137.320872 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -38.038 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: 371 Temperature: 1.000000 Total energy: -358.065432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.065432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.102795 (E_RNA) where: Base-Base interactions energy: -238.645 where: short stacking energy: -119.091 Base-Backbone interact. energy: -0.621 local terms energy: -118.837328 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -33.019 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: 371 Temperature: 1.050000 Total energy: -382.154855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.154855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.210224 (E_RNA) where: Base-Base interactions energy: -257.645 where: short stacking energy: -125.406 Base-Backbone interact. energy: -0.183 local terms energy: -124.382037 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -35.244 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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -366.330045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.330045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.348882 (E_RNA) where: Base-Base interactions energy: -243.584 where: short stacking energy: -105.264 Base-Backbone interact. energy: -0.856 local terms energy: -121.909693 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -33.061 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: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -354.056864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.056864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.234504 (E_RNA) where: Base-Base interactions energy: -237.151 where: short stacking energy: -115.730 Base-Backbone interact. energy: -0.268 local terms energy: -116.815231 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -338.627127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.627127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.729114 (E_RNA) where: Base-Base interactions energy: -211.642 where: short stacking energy: -93.482 Base-Backbone interact. energy: -0.240 local terms energy: -126.846588 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -30.833 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: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -299.830252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.830252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.955010 (E_RNA) where: Base-Base interactions energy: -192.982 where: short stacking energy: -98.707 Base-Backbone interact. energy: -0.378 local terms energy: -106.594706 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -298.354466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.354466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.422501 (E_RNA) where: Base-Base interactions energy: -191.078 where: short stacking energy: -90.503 Base-Backbone interact. energy: 1.991 local terms energy: -109.335904 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -23.328 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: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -259.361093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.361093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.393232 (E_RNA) where: Base-Base interactions energy: -171.403 where: short stacking energy: -80.995 Base-Backbone interact. energy: -0.896 local terms energy: -87.094298 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -18.552 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: 372 Temperature: 0.900000 Total energy: -405.017901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.017901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.017901 (E_RNA) where: Base-Base interactions energy: -271.486 where: short stacking energy: -135.286 Base-Backbone interact. energy: -0.830 local terms energy: -132.702332 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.000 (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: 372 Temperature: 0.950000 Total energy: -407.183693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.183693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.210571 (E_RNA) where: Base-Base interactions energy: -273.941 where: short stacking energy: -118.847 Base-Backbone interact. energy: -0.280 local terms energy: -132.989596 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -39.381 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: 372 Temperature: 1.000000 Total energy: -403.737518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.737518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.846742 (E_RNA) where: Base-Base interactions energy: -264.962 where: short stacking energy: -128.433 Base-Backbone interact. energy: -0.785 local terms energy: -138.099300 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -358.336456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.336456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.403593 (E_RNA) where: Base-Base interactions energy: -235.715 where: short stacking energy: -115.434 Base-Backbone interact. energy: -1.183 local terms energy: -121.504661 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -30.204 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: 372 Temperature: 1.100000 Total energy: -362.168260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.168260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.288613 (E_RNA) where: Base-Base interactions energy: -244.158 where: short stacking energy: -119.527 Base-Backbone interact. energy: -0.234 local terms energy: -117.896874 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -34.738 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: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -346.330990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.330990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.356293 (E_RNA) where: Base-Base interactions energy: -226.077 where: short stacking energy: -108.421 Base-Backbone interact. energy: -0.070 local terms energy: -120.209292 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -32.107 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: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -336.562984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.562984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.597343 (E_RNA) where: Base-Base interactions energy: -235.420 where: short stacking energy: -110.195 Base-Backbone interact. energy: -0.448 local terms energy: -100.729290 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -29.119 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: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -271.284691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.284691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.302748 (E_RNA) where: Base-Base interactions energy: -174.729 where: short stacking energy: -83.331 Base-Backbone interact. energy: -0.390 local terms energy: -96.183370 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -17.934 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: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -252.073840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.073840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.433300 (E_RNA) where: Base-Base interactions energy: -159.054 where: short stacking energy: -72.990 Base-Backbone interact. energy: -0.658 local terms energy: -92.720730 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -256.862620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.862620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.907530 (E_RNA) where: Base-Base interactions energy: -159.675 where: short stacking energy: -85.011 Base-Backbone interact. energy: 1.622 local terms energy: -98.854965 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -20.610 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: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -412.385607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.385607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.410962 (E_RNA) where: Base-Base interactions energy: -276.302 where: short stacking energy: -132.915 Base-Backbone interact. energy: -0.042 local terms energy: -136.066745 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -41.491 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: 373 Temperature: 0.950000 Total energy: -404.350721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.350721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.392250 (E_RNA) where: Base-Base interactions energy: -277.569 where: short stacking energy: -134.627 Base-Backbone interact. energy: -0.283 local terms energy: -126.540143 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -37.709 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: 373 Temperature: 1.000000 Total energy: -393.118719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.118719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.134629 (E_RNA) where: Base-Base interactions energy: -266.146 where: short stacking energy: -134.132 Base-Backbone interact. energy: -0.022 local terms energy: -126.966950 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -41.246 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: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -352.587337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.587337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.601901 (E_RNA) where: Base-Base interactions energy: -237.675 where: short stacking energy: -121.529 Base-Backbone interact. energy: -1.337 local terms energy: -113.589547 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -34.114 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: 373 Temperature: 1.100000 Total energy: -368.739938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.739938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.021276 (E_RNA) where: Base-Base interactions energy: -246.788 where: short stacking energy: -126.585 Base-Backbone interact. energy: -0.676 local terms energy: -121.556503 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -353.232470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.232470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.299524 (E_RNA) where: Base-Base interactions energy: -245.683 where: short stacking energy: -111.116 Base-Backbone interact. energy: -0.076 local terms energy: -107.540251 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -31.868 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: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -324.517361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.517361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.675645 (E_RNA) where: Base-Base interactions energy: -222.249 where: short stacking energy: -116.166 Base-Backbone interact. energy: 0.721 local terms energy: -103.147441 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -29.668 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: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -277.831551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.831551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.888201 (E_RNA) where: Base-Base interactions energy: -186.291 where: short stacking energy: -87.762 Base-Backbone interact. energy: 0.313 local terms energy: -91.910710 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -15.560 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: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -262.056870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.056870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.227646 (E_RNA) where: Base-Base interactions energy: -160.412 where: short stacking energy: -74.795 Base-Backbone interact. energy: -0.815 local terms energy: -100.999765 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -233.278204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.278204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.836149 (E_RNA) where: Base-Base interactions energy: -151.178 where: short stacking energy: -78.803 Base-Backbone interact. energy: -0.207 local terms energy: -82.451089 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -405.701426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.701426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.776515 (E_RNA) where: Base-Base interactions energy: -276.675 where: short stacking energy: -127.466 Base-Backbone interact. energy: -0.045 local terms energy: -129.056369 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -401.725390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.725390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.834232 (E_RNA) where: Base-Base interactions energy: -271.506 where: short stacking energy: -133.276 Base-Backbone interact. energy: -0.891 local terms energy: -129.436895 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -38.665 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: 374 Temperature: 1.000000 Total energy: -405.209832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.209832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.391258 (E_RNA) where: Base-Base interactions energy: -266.525 where: short stacking energy: -119.146 Base-Backbone interact. energy: -0.245 local terms energy: -138.621876 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -366.922126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.922126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.997850 (E_RNA) where: Base-Base interactions energy: -249.920 where: short stacking energy: -120.757 Base-Backbone interact. energy: -0.487 local terms energy: -116.590219 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -356.170073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.170073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.208297 (E_RNA) where: Base-Base interactions energy: -236.877 where: short stacking energy: -119.589 Base-Backbone interact. energy: -1.734 local terms energy: -117.597520 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -33.128 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: 374 Temperature: 1.150000 Total energy: -361.324694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.324694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.367325 (E_RNA) where: Base-Base interactions energy: -244.735 where: short stacking energy: -113.421 Base-Backbone interact. energy: -0.246 local terms energy: -116.385979 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -327.970224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.970224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.013498 (E_RNA) where: Base-Base interactions energy: -210.144 where: short stacking energy: -96.837 Base-Backbone interact. energy: -0.444 local terms energy: -117.425566 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -281.147957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.147957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.321215 (E_RNA) where: Base-Base interactions energy: -196.508 where: short stacking energy: -96.350 Base-Backbone interact. energy: 0.593 local terms energy: -85.405705 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -287.326434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.326434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.706421 (E_RNA) where: Base-Base interactions energy: -193.475 where: short stacking energy: -90.325 Base-Backbone interact. energy: -0.054 local terms energy: -94.177511 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -273.201036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.201036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.288221 (E_RNA) where: Base-Base interactions energy: -179.823 where: short stacking energy: -79.707 Base-Backbone interact. energy: -1.019 local terms energy: -92.445516 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -18.513 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: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -405.278909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.278909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.302985 (E_RNA) where: Base-Base interactions energy: -272.800 where: short stacking energy: -127.362 Base-Backbone interact. energy: -0.276 local terms energy: -132.227162 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -38.961 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: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -395.373739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.373739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.547601 (E_RNA) where: Base-Base interactions energy: -266.962 where: short stacking energy: -127.143 Base-Backbone interact. energy: -0.057 local terms energy: -128.529074 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -34.899 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: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -390.720157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.720157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.723655 (E_RNA) where: Base-Base interactions energy: -263.338 where: short stacking energy: -131.901 Base-Backbone interact. energy: -0.646 local terms energy: -126.739719 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -41.278 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: 375 Temperature: 1.050000 Total energy: -391.096599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.096599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.377059 (E_RNA) where: Base-Base interactions energy: -263.875 where: short stacking energy: -127.803 Base-Backbone interact. energy: -2.240 local terms energy: -125.262303 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -37.067 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: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -367.621853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.621853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.669280 (E_RNA) where: Base-Base interactions energy: -248.606 where: short stacking energy: -115.426 Base-Backbone interact. energy: -0.059 local terms energy: -119.003418 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -356.245531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.245531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.245531 (E_RNA) where: Base-Base interactions energy: -240.318 where: short stacking energy: -106.929 Base-Backbone interact. energy: -0.136 local terms energy: -115.791546 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: -0.000 (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: 375 Temperature: 1.200000 Total energy: -354.433505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.433505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.480879 (E_RNA) where: Base-Base interactions energy: -239.135 where: short stacking energy: -111.065 Base-Backbone interact. energy: -0.305 local terms energy: -115.041230 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -31.087 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: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -294.583786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.583786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.668471 (E_RNA) where: Base-Base interactions energy: -192.242 where: short stacking energy: -103.840 Base-Backbone interact. energy: -0.146 local terms energy: -102.280140 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -27.258 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: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -264.433589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.433589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.560315 (E_RNA) where: Base-Base interactions energy: -177.262 where: short stacking energy: -79.380 Base-Backbone interact. energy: -1.127 local terms energy: -86.170978 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -17.021 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: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -249.556591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.556591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.327265 (E_RNA) where: Base-Base interactions energy: -162.121 where: short stacking energy: -80.263 Base-Backbone interact. energy: 0.100 local terms energy: -88.306207 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -412.125027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.125027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.154163 (E_RNA) where: Base-Base interactions energy: -268.919 where: short stacking energy: -127.560 Base-Backbone interact. energy: -0.039 local terms energy: -143.196133 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -38.299 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: 376 Temperature: 0.950000 Total energy: -394.775758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.775758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.821893 (E_RNA) where: Base-Base interactions energy: -261.070 where: short stacking energy: -115.028 Base-Backbone interact. energy: -0.382 local terms energy: -133.369839 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -30.200 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: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -395.286510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.286510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.374110 (E_RNA) where: Base-Base interactions energy: -263.709 where: short stacking energy: -125.931 Base-Backbone interact. energy: -0.055 local terms energy: -131.609656 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -36.752 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: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -375.154558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.154558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.202353 (E_RNA) where: Base-Base interactions energy: -255.964 where: short stacking energy: -127.886 Base-Backbone interact. energy: -1.215 local terms energy: -118.024255 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -365.929007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.929007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.954081 (E_RNA) where: Base-Base interactions energy: -251.838 where: short stacking energy: -112.327 Base-Backbone interact. energy: -1.224 local terms energy: -112.892847 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -32.468 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: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -324.520289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.520289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.659839 (E_RNA) where: Base-Base interactions energy: -218.743 where: short stacking energy: -97.785 Base-Backbone interact. energy: -0.176 local terms energy: -105.740304 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -27.476 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: 376 Temperature: 1.200000 Total energy: -286.451929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.451929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.641089 (E_RNA) where: Base-Base interactions energy: -188.588 where: short stacking energy: -89.340 Base-Backbone interact. energy: -0.050 local terms energy: -98.002918 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -20.779 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: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -320.178576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.178576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.218559 (E_RNA) where: Base-Base interactions energy: -209.390 where: short stacking energy: -94.740 Base-Backbone interact. energy: -0.881 local terms energy: -109.948234 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -20.190 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: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -264.289176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.289176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.032385 (E_RNA) where: Base-Base interactions energy: -167.509 where: short stacking energy: -92.214 Base-Backbone interact. energy: -0.973 local terms energy: -96.550275 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -251.127450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.127450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.557119 (E_RNA) where: Base-Base interactions energy: -159.298 where: short stacking energy: -81.241 Base-Backbone interact. energy: 1.850 local terms energy: -94.108848 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -409.573938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.573938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.648265 (E_RNA) where: Base-Base interactions energy: -279.058 where: short stacking energy: -131.237 Base-Backbone interact. energy: -0.127 local terms energy: -130.462584 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -40.810 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: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -389.446253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.446253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.510465 (E_RNA) where: Base-Base interactions energy: -257.516 where: short stacking energy: -116.720 Base-Backbone interact. energy: -0.129 local terms energy: -131.866000 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -34.470 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: 377 Temperature: 1.000000 Total energy: -360.770213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.770213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.844326 (E_RNA) where: Base-Base interactions energy: -244.684 where: short stacking energy: -119.620 Base-Backbone interact. energy: -1.582 local terms energy: -114.578261 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -31.236 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: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -385.992538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.992538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.095640 (E_RNA) where: Base-Base interactions energy: -250.409 where: short stacking energy: -117.626 Base-Backbone interact. energy: -0.592 local terms energy: -135.095158 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -34.591 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: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -357.551747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.551747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.619303 (E_RNA) where: Base-Base interactions energy: -243.729 where: short stacking energy: -126.328 Base-Backbone interact. energy: -0.003 local terms energy: -113.887882 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -32.562 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: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -337.888943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.888943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.033605 (E_RNA) where: Base-Base interactions energy: -226.864 where: short stacking energy: -102.846 Base-Backbone interact. energy: -0.694 local terms energy: -110.475086 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -305.397602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.397602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.547659 (E_RNA) where: Base-Base interactions energy: -202.489 where: short stacking energy: -105.122 Base-Backbone interact. energy: 0.382 local terms energy: -103.440020 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -27.474 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: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -300.405279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.405279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.472331 (E_RNA) where: Base-Base interactions energy: -208.432 where: short stacking energy: -89.622 Base-Backbone interact. energy: -0.611 local terms energy: -91.429526 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -10.594 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -21.480 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: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -303.294009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.294009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.543054 (E_RNA) where: Base-Base interactions energy: -195.404 where: short stacking energy: -91.708 Base-Backbone interact. energy: -0.322 local terms energy: -107.817699 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -28.875 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -273.738144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.738144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.818112 (E_RNA) where: Base-Base interactions energy: -181.836 where: short stacking energy: -92.037 Base-Backbone interact. energy: -0.263 local terms energy: -91.719833 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -21.315 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: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -413.096193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.096193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.096193 (E_RNA) where: Base-Base interactions energy: -280.626 where: short stacking energy: -128.397 Base-Backbone interact. energy: -0.765 local terms energy: -131.705631 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.000 (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: 378 Temperature: 0.950000 Total energy: -402.704710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.704710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.733774 (E_RNA) where: Base-Base interactions energy: -272.083 where: short stacking energy: -130.371 Base-Backbone interact. energy: -0.673 local terms energy: -129.977718 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -37.354 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: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -398.459093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.459093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.478453 (E_RNA) where: Base-Base interactions energy: -270.263 where: short stacking energy: -136.687 Base-Backbone interact. energy: -0.312 local terms energy: -127.903731 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -38.921 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: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -382.527298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.527298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.834141 (E_RNA) where: Base-Base interactions energy: -247.966 where: short stacking energy: -116.742 Base-Backbone interact. energy: -0.065 local terms energy: -134.802762 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -361.799018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.799018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.846556 (E_RNA) where: Base-Base interactions energy: -234.100 where: short stacking energy: -116.408 Base-Backbone interact. energy: -0.224 local terms energy: -127.523170 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -32.565 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: 378 Temperature: 1.150000 Total energy: -337.417551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.417551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.595311 (E_RNA) where: Base-Base interactions energy: -216.682 where: short stacking energy: -109.281 Base-Backbone interact. energy: -1.123 local terms energy: -119.790324 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -316.583447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.583447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.796286 (E_RNA) where: Base-Base interactions energy: -214.735 where: short stacking energy: -96.302 Base-Backbone interact. energy: -0.717 local terms energy: -101.343790 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -22.150 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: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -282.498644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.498644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.540003 (E_RNA) where: Base-Base interactions energy: -183.429 where: short stacking energy: -86.735 Base-Backbone interact. energy: 0.121 local terms energy: -99.232717 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -18.948 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -282.879346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.879346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.052131 (E_RNA) where: Base-Base interactions energy: -181.655 where: short stacking energy: -93.577 Base-Backbone interact. energy: -0.138 local terms energy: -101.259124 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -264.262979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.262979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.384793 (E_RNA) where: Base-Base interactions energy: -171.796 where: short stacking energy: -78.233 Base-Backbone interact. energy: -0.310 local terms energy: -92.278713 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -20.577 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: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -408.139856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.139856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.147626 (E_RNA) where: Base-Base interactions energy: -273.600 where: short stacking energy: -129.374 Base-Backbone interact. energy: -0.068 local terms energy: -134.480073 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -38.379 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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -404.834425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.834425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.921416 (E_RNA) where: Base-Base interactions energy: -273.558 where: short stacking energy: -130.188 Base-Backbone interact. energy: -0.362 local terms energy: -131.001605 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -37.707 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: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -388.856930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.856930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.944948 (E_RNA) where: Base-Base interactions energy: -266.255 where: short stacking energy: -133.242 Base-Backbone interact. energy: -0.064 local terms energy: -122.626130 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -38.777 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: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -370.760182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.760182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.776477 (E_RNA) where: Base-Base interactions energy: -244.359 where: short stacking energy: -118.698 Base-Backbone interact. energy: -0.572 local terms energy: -125.844849 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -38.876 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: 379 Temperature: 1.100000 Total energy: -381.536522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.536522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.646226 (E_RNA) where: Base-Base interactions energy: -255.462 where: short stacking energy: -121.814 Base-Backbone interact. energy: -0.126 local terms energy: -126.058609 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -38.021 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: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -334.574082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.574082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.575974 (E_RNA) where: Base-Base interactions energy: -225.263 where: short stacking energy: -103.179 Base-Backbone interact. energy: -0.043 local terms energy: -109.269793 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -23.789 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: 379 Temperature: 1.200000 Total energy: -332.443018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.443018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.505193 (E_RNA) where: Base-Base interactions energy: -228.511 where: short stacking energy: -108.733 Base-Backbone interact. energy: -0.202 local terms energy: -103.792678 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -25.817 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: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -321.064085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.064085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.151567 (E_RNA) where: Base-Base interactions energy: -212.184 where: short stacking energy: -97.959 Base-Backbone interact. energy: -0.958 local terms energy: -108.008987 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -27.044 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: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -279.967967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.967967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.062735 (E_RNA) where: Base-Base interactions energy: -189.347 where: short stacking energy: -84.983 Base-Backbone interact. energy: -2.485 local terms energy: -88.230757 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -16.167 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: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -281.194438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.194438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.211190 (E_RNA) where: Base-Base interactions energy: -190.370 where: short stacking energy: -80.469 Base-Backbone interact. energy: -2.261 local terms energy: -88.579436 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -16.496 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: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -403.482307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.482307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.561890 (E_RNA) where: Base-Base interactions energy: -267.815 where: short stacking energy: -132.614 Base-Backbone interact. energy: -0.930 local terms energy: -134.816965 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -40.223 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: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -414.607206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.607206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.676507 (E_RNA) where: Base-Base interactions energy: -276.504 where: short stacking energy: -138.214 Base-Backbone interact. energy: -1.919 local terms energy: -136.254360 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -39.916 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: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -372.246913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.246913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.330878 (E_RNA) where: Base-Base interactions energy: -253.858 where: short stacking energy: -112.741 Base-Backbone interact. energy: -0.344 local terms energy: -118.128714 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -32.316 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: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -387.118266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.118266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.163114 (E_RNA) where: Base-Base interactions energy: -261.355 where: short stacking energy: -122.083 Base-Backbone interact. energy: -0.345 local terms energy: -125.463705 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -36.540 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: 380 Temperature: 1.100000 Total energy: -378.657661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.657661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.716454 (E_RNA) where: Base-Base interactions energy: -251.966 where: short stacking energy: -115.725 Base-Backbone interact. energy: -0.167 local terms energy: -126.583587 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -33.708 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: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -329.280074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.280074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.355786 (E_RNA) where: Base-Base interactions energy: -222.648 where: short stacking energy: -101.421 Base-Backbone interact. energy: -0.151 local terms energy: -106.556950 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -30.594 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: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -315.677350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.677350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.152912 (E_RNA) where: Base-Base interactions energy: -207.240 where: short stacking energy: -96.289 Base-Backbone interact. energy: -0.505 local terms energy: -108.407533 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -310.842156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.842156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.011095 (E_RNA) where: Base-Base interactions energy: -207.663 where: short stacking energy: -91.339 Base-Backbone interact. energy: -0.298 local terms energy: -103.050188 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -24.022 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: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -303.786002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.786002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.790384 (E_RNA) where: Base-Base interactions energy: -207.292 where: short stacking energy: -98.983 Base-Backbone interact. energy: 0.005 local terms energy: -96.502733 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -25.022 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: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -264.870834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.870834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.942088 (E_RNA) where: Base-Base interactions energy: -169.114 where: short stacking energy: -75.537 Base-Backbone interact. energy: 0.556 local terms energy: -96.383394 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -16.024 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: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -412.477268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.477268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.629351 (E_RNA) where: Base-Base interactions energy: -279.615 where: short stacking energy: -136.790 Base-Backbone interact. energy: -0.588 local terms energy: -132.426030 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -403.636652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.636652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.848205 (E_RNA) where: Base-Base interactions energy: -264.037 where: short stacking energy: -128.566 Base-Backbone interact. energy: -1.473 local terms energy: -138.338596 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -382.240470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.240470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.273181 (E_RNA) where: Base-Base interactions energy: -249.288 where: short stacking energy: -121.953 Base-Backbone interact. energy: -0.101 local terms energy: -132.884788 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -37.101 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: 381 Temperature: 1.050000 Total energy: -403.867314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.867314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.892254 (E_RNA) where: Base-Base interactions energy: -270.547 where: short stacking energy: -129.267 Base-Backbone interact. energy: -0.002 local terms energy: -133.343366 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -36.405 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: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -338.668138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.668138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.745356 (E_RNA) where: Base-Base interactions energy: -231.738 where: short stacking energy: -106.070 Base-Backbone interact. energy: -0.417 local terms energy: -106.590080 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -26.184 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: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -334.050680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.050680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.088424 (E_RNA) where: Base-Base interactions energy: -219.362 where: short stacking energy: -109.705 Base-Backbone interact. energy: -0.967 local terms energy: -113.759438 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -28.014 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: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -305.734128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.734128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.864006 (E_RNA) where: Base-Base interactions energy: -208.138 where: short stacking energy: -95.105 Base-Backbone interact. energy: -0.323 local terms energy: -97.403645 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -312.838404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.838404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.887218 (E_RNA) where: Base-Base interactions energy: -208.939 where: short stacking energy: -94.286 Base-Backbone interact. energy: -0.820 local terms energy: -103.127994 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -27.525 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: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -332.427901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.427901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.544541 (E_RNA) where: Base-Base interactions energy: -221.936 where: short stacking energy: -99.880 Base-Backbone interact. energy: -1.278 local terms energy: -109.330636 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -248.447419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.447419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.579698 (E_RNA) where: Base-Base interactions energy: -170.301 where: short stacking energy: -78.776 Base-Backbone interact. energy: -0.526 local terms energy: -77.752410 where: bonds (distance) C4'-P energy: -9.695 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -410.579199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.579199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.703550 (E_RNA) where: Base-Base interactions energy: -270.837 where: short stacking energy: -123.224 Base-Backbone interact. energy: -0.590 local terms energy: -139.276595 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -406.075808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.075808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.094334 (E_RNA) where: Base-Base interactions energy: -271.142 where: short stacking energy: -125.313 Base-Backbone interact. energy: -0.483 local terms energy: -134.469007 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -39.750 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: 382 Temperature: 1.000000 Total energy: -391.177304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.177304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.487780 (E_RNA) where: Base-Base interactions energy: -263.737 where: short stacking energy: -124.310 Base-Backbone interact. energy: -1.348 local terms energy: -126.403443 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -369.907892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.907892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.037089 (E_RNA) where: Base-Base interactions energy: -243.553 where: short stacking energy: -123.808 Base-Backbone interact. energy: 1.051 local terms energy: -127.535352 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -29.281 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: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -367.799416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.799416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.008403 (E_RNA) where: Base-Base interactions energy: -244.299 where: short stacking energy: -118.745 Base-Backbone interact. energy: -0.150 local terms energy: -123.558964 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -33.693 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: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -317.295165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.295165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.573300 (E_RNA) where: Base-Base interactions energy: -209.344 where: short stacking energy: -106.633 Base-Backbone interact. energy: -0.017 local terms energy: -108.212858 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -309.024637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.024637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.177961 (E_RNA) where: Base-Base interactions energy: -214.108 where: short stacking energy: -104.144 Base-Backbone interact. energy: -0.121 local terms energy: -94.948761 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -27.554 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: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -313.928178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.928178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.048339 (E_RNA) where: Base-Base interactions energy: -203.521 where: short stacking energy: -101.512 Base-Backbone interact. energy: -0.497 local terms energy: -110.030207 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -28.532 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: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -266.487421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.487421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.602171 (E_RNA) where: Base-Base interactions energy: -173.028 where: short stacking energy: -82.841 Base-Backbone interact. energy: -0.020 local terms energy: -93.554591 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -21.098 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: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -292.801026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.801026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.208485 (E_RNA) where: Base-Base interactions energy: -197.813 where: short stacking energy: -97.494 Base-Backbone interact. energy: 0.141 local terms energy: -95.536182 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -12.407 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -29.390 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: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -412.231967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.231967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.263662 (E_RNA) where: Base-Base interactions energy: -279.816 where: short stacking energy: -131.247 Base-Backbone interact. energy: -0.615 local terms energy: -131.832962 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -36.484 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: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -402.386715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.386715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.559602 (E_RNA) where: Base-Base interactions energy: -265.139 where: short stacking energy: -125.545 Base-Backbone interact. energy: -0.982 local terms energy: -136.438693 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -364.087937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.087937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.332620 (E_RNA) where: Base-Base interactions energy: -240.675 where: short stacking energy: -114.287 Base-Backbone interact. energy: -0.625 local terms energy: -123.032304 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -377.060688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.060688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.334573 (E_RNA) where: Base-Base interactions energy: -256.472 where: short stacking energy: -112.782 Base-Backbone interact. energy: -2.184 local terms energy: -118.678424 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -360.330170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.330170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.380164 (E_RNA) where: Base-Base interactions energy: -247.930 where: short stacking energy: -111.070 Base-Backbone interact. energy: -0.285 local terms energy: -112.164850 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -29.118 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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -311.029434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.029434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.084408 (E_RNA) where: Base-Base interactions energy: -202.546 where: short stacking energy: -86.787 Base-Backbone interact. energy: -0.351 local terms energy: -108.187605 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -25.420 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: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -332.472909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.472909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.498817 (E_RNA) where: Base-Base interactions energy: -228.315 where: short stacking energy: -103.576 Base-Backbone interact. energy: -0.145 local terms energy: -104.038476 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -288.749432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.749432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.786886 (E_RNA) where: Base-Base interactions energy: -185.320 where: short stacking energy: -89.380 Base-Backbone interact. energy: -0.196 local terms energy: -103.271175 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -22.276 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: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -275.755529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.755529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.213347 (E_RNA) where: Base-Base interactions energy: -179.679 where: short stacking energy: -75.164 Base-Backbone interact. energy: -1.417 local terms energy: -95.117441 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -19.511 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: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -265.186477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.186477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.279545 (E_RNA) where: Base-Base interactions energy: -178.029 where: short stacking energy: -81.246 Base-Backbone interact. energy: -0.199 local terms energy: -87.051456 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -14.296 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -403.902142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.902142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.988194 (E_RNA) where: Base-Base interactions energy: -278.812 where: short stacking energy: -131.982 Base-Backbone interact. energy: -0.695 local terms energy: -124.480722 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -35.719 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: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -403.275957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.275957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.317591 (E_RNA) where: Base-Base interactions energy: -271.564 where: short stacking energy: -134.270 Base-Backbone interact. energy: -0.001 local terms energy: -131.752373 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -39.979 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: 384 Temperature: 1.000000 Total energy: -388.320704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.320704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.331939 (E_RNA) where: Base-Base interactions energy: -257.321 where: short stacking energy: -128.760 Base-Backbone interact. energy: -0.730 local terms energy: -130.280983 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -42.312 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: 384 Temperature: 1.050000 Total energy: -356.240153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.240153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.342723 (E_RNA) where: Base-Base interactions energy: -241.808 where: short stacking energy: -113.496 Base-Backbone interact. energy: -0.001 local terms energy: -114.534160 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -30.584 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: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -353.829646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.829646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.900609 (E_RNA) where: Base-Base interactions energy: -233.831 where: short stacking energy: -116.531 Base-Backbone interact. energy: -2.078 local terms energy: -117.991808 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -32.091 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: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -316.983328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.983328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.166490 (E_RNA) where: Base-Base interactions energy: -206.173 where: short stacking energy: -103.856 Base-Backbone interact. energy: -0.244 local terms energy: -110.750103 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -29.607 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: 384 Temperature: 1.200000 Total energy: -324.521813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.521813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.580096 (E_RNA) where: Base-Base interactions energy: -216.026 where: short stacking energy: -88.950 Base-Backbone interact. energy: -0.083 local terms energy: -108.471046 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -27.374 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: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -296.347726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.347726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.677483 (E_RNA) where: Base-Base interactions energy: -200.181 where: short stacking energy: -100.175 Base-Backbone interact. energy: -1.284 local terms energy: -95.212490 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -252.334881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.334881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.579782 (E_RNA) where: Base-Base interactions energy: -159.248 where: short stacking energy: -74.938 Base-Backbone interact. energy: -0.071 local terms energy: -93.261412 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -17.559 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -277.417447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.417447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.675401 (E_RNA) where: Base-Base interactions energy: -189.413 where: short stacking energy: -84.934 Base-Backbone interact. energy: -0.382 local terms energy: -87.880701 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -13.831 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -413.722195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.722195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.017411 (E_RNA) where: Base-Base interactions energy: -276.949 where: short stacking energy: -133.887 Base-Backbone interact. energy: -1.261 local terms energy: -135.807153 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -405.237744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.237744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.279989 (E_RNA) where: Base-Base interactions energy: -272.682 where: short stacking energy: -127.741 Base-Backbone interact. energy: -1.339 local terms energy: -131.258905 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -38.659 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: 385 Temperature: 1.000000 Total energy: -389.575441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.575441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.704022 (E_RNA) where: Base-Base interactions energy: -255.910 where: short stacking energy: -116.403 Base-Backbone interact. energy: -0.562 local terms energy: -133.231720 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -373.614385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.614385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.869917 (E_RNA) where: Base-Base interactions energy: -250.311 where: short stacking energy: -121.815 Base-Backbone interact. energy: -0.535 local terms energy: -123.023041 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -379.805483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.805483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.858583 (E_RNA) where: Base-Base interactions energy: -273.535 where: short stacking energy: -132.670 Base-Backbone interact. energy: 0.649 local terms energy: -106.972948 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -35.426 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: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -323.566857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.566857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.766754 (E_RNA) where: Base-Base interactions energy: -213.946 where: short stacking energy: -92.662 Base-Backbone interact. energy: -1.604 local terms energy: -108.215774 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -28.691 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: 385 Temperature: 1.200000 Total energy: -291.387591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.387591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.517875 (E_RNA) where: Base-Base interactions energy: -190.139 where: short stacking energy: -96.678 Base-Backbone interact. energy: 0.683 local terms energy: -102.061778 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -314.731389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.731389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.832564 (E_RNA) where: Base-Base interactions energy: -215.713 where: short stacking energy: -97.636 Base-Backbone interact. energy: -0.210 local terms energy: -98.909519 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -25.199 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: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -294.416237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.416237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.432952 (E_RNA) where: Base-Base interactions energy: -193.945 where: short stacking energy: -93.717 Base-Backbone interact. energy: -0.828 local terms energy: -99.659411 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -25.260 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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -283.419740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.419740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.598948 (E_RNA) where: Base-Base interactions energy: -190.768 where: short stacking energy: -98.476 Base-Backbone interact. energy: -0.099 local terms energy: -92.731287 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -23.952 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: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -406.020849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.020849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.056955 (E_RNA) where: Base-Base interactions energy: -277.320 where: short stacking energy: -120.561 Base-Backbone interact. energy: -1.211 local terms energy: -127.526160 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -35.998 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: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -409.019548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.019548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.023119 (E_RNA) where: Base-Base interactions energy: -267.717 where: short stacking energy: -131.776 Base-Backbone interact. energy: -0.091 local terms energy: -141.215232 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -41.887 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: 5 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -384.778101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.778101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.905621 (E_RNA) where: Base-Base interactions energy: -257.143 where: short stacking energy: -120.808 Base-Backbone interact. energy: 0.473 local terms energy: -128.235913 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -373.056959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.056959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.084366 (E_RNA) where: Base-Base interactions energy: -262.135 where: short stacking energy: -125.653 Base-Backbone interact. energy: -0.577 local terms energy: -110.372559 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -374.424804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.424804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.471781 (E_RNA) where: Base-Base interactions energy: -260.779 where: short stacking energy: -126.670 Base-Backbone interact. energy: 0.373 local terms energy: -114.065795 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -33.018 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: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -353.941852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.941852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.310522 (E_RNA) where: Base-Base interactions energy: -241.077 where: short stacking energy: -117.938 Base-Backbone interact. energy: -0.294 local terms energy: -112.939047 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -36.955 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: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -328.410785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.410785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.023473 (E_RNA) where: Base-Base interactions energy: -215.567 where: short stacking energy: -107.178 Base-Backbone interact. energy: -0.103 local terms energy: -113.353152 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -283.484482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.484482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.751504 (E_RNA) where: Base-Base interactions energy: -191.661 where: short stacking energy: -97.580 Base-Backbone interact. energy: -0.460 local terms energy: -91.630457 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -298.585668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.585668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.668830 (E_RNA) where: Base-Base interactions energy: -190.327 where: short stacking energy: -88.513 Base-Backbone interact. energy: -0.200 local terms energy: -108.142267 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -22.814 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: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -272.316264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.316264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.432911 (E_RNA) where: Base-Base interactions energy: -182.057 where: short stacking energy: -78.960 Base-Backbone interact. energy: 0.537 local terms energy: -90.912939 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -16.836 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: 387 Temperature: 0.900000 Total energy: -418.156895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.156895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.156895 (E_RNA) where: Base-Base interactions energy: -280.052 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.897 local terms energy: -137.208436 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -39.314 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: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -397.499652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.499652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.585140 (E_RNA) where: Base-Base interactions energy: -262.993 where: short stacking energy: -125.777 Base-Backbone interact. energy: -0.253 local terms energy: -134.339220 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -396.324274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.324274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.324274 (E_RNA) where: Base-Base interactions energy: -260.671 where: short stacking energy: -131.583 Base-Backbone interact. energy: -0.699 local terms energy: -134.953513 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 0.000 (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: 387 Temperature: 1.050000 Total energy: -388.601316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.601316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.713901 (E_RNA) where: Base-Base interactions energy: -256.802 where: short stacking energy: -126.313 Base-Backbone interact. energy: -0.646 local terms energy: -131.266044 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -40.177 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: 387 Temperature: 1.100000 Total energy: -365.371398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.371398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.410402 (E_RNA) where: Base-Base interactions energy: -238.803 where: short stacking energy: -120.693 Base-Backbone interact. energy: -0.665 local terms energy: -125.942971 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -35.816 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: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -343.659101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.659101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.714729 (E_RNA) where: Base-Base interactions energy: -236.110 where: short stacking energy: -89.126 Base-Backbone interact. energy: -0.394 local terms energy: -107.210617 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -24.352 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: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -328.476627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.476627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.816919 (E_RNA) where: Base-Base interactions energy: -228.394 where: short stacking energy: -107.936 Base-Backbone interact. energy: -0.426 local terms energy: -99.997025 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -281.386098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.386098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.513748 (E_RNA) where: Base-Base interactions energy: -187.749 where: short stacking energy: -88.310 Base-Backbone interact. energy: -0.184 local terms energy: -93.581143 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -18.456 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: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -281.679214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.679214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.770819 (E_RNA) where: Base-Base interactions energy: -186.401 where: short stacking energy: -93.772 Base-Backbone interact. energy: -0.364 local terms energy: -95.005945 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -293.291760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.291760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.509542 (E_RNA) where: Base-Base interactions energy: -187.901 where: short stacking energy: -88.560 Base-Backbone interact. energy: -1.068 local terms energy: -104.540770 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -19.007 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: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -407.440973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.440973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.521674 (E_RNA) where: Base-Base interactions energy: -275.800 where: short stacking energy: -136.355 Base-Backbone interact. energy: -0.006 local terms energy: -131.715763 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -395.341646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.341646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.352713 (E_RNA) where: Base-Base interactions energy: -262.824 where: short stacking energy: -124.540 Base-Backbone interact. energy: -0.930 local terms energy: -131.599040 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -38.161 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: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -387.890537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.890537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.006908 (E_RNA) where: Base-Base interactions energy: -255.110 where: short stacking energy: -124.956 Base-Backbone interact. energy: -0.703 local terms energy: -132.193585 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -36.775 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: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -385.392567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.392567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.429794 (E_RNA) where: Base-Base interactions energy: -262.010 where: short stacking energy: -129.151 Base-Backbone interact. energy: -0.070 local terms energy: -123.350073 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -40.114 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: 388 Temperature: 1.100000 Total energy: -352.925513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.925513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.087467 (E_RNA) where: Base-Base interactions energy: -230.642 where: short stacking energy: -117.951 Base-Backbone interact. energy: -0.126 local terms energy: -122.319949 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -34.170 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: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -343.144590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.144590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.361192 (E_RNA) where: Base-Base interactions energy: -232.707 where: short stacking energy: -109.039 Base-Backbone interact. energy: -0.633 local terms energy: -110.020786 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -26.501 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: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -339.671135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.671135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.740259 (E_RNA) where: Base-Base interactions energy: -218.735 where: short stacking energy: -104.516 Base-Backbone interact. energy: -0.973 local terms energy: -120.032146 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -32.029 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: 388 Temperature: 1.250000 Total energy: -277.905984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.905984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.059962 (E_RNA) where: Base-Base interactions energy: -188.014 where: short stacking energy: -86.563 Base-Backbone interact. energy: -1.393 local terms energy: -88.652328 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -12.747 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: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -273.651346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.651346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.145075 (E_RNA) where: Base-Base interactions energy: -180.993 where: short stacking energy: -81.163 Base-Backbone interact. energy: -1.475 local terms energy: -91.676737 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -262.758131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.758131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.059630 (E_RNA) where: Base-Base interactions energy: -171.833 where: short stacking energy: -82.157 Base-Backbone interact. energy: -0.337 local terms energy: -90.890319 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -407.594891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.594891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.740262 (E_RNA) where: Base-Base interactions energy: -275.380 where: short stacking energy: -137.944 Base-Backbone interact. energy: -0.193 local terms energy: -132.167750 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -36.479 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: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -399.931014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.931014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.940607 (E_RNA) where: Base-Base interactions energy: -267.382 where: short stacking energy: -131.162 Base-Backbone interact. energy: -1.115 local terms energy: -131.443506 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -37.140 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: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -393.136858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.136858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.164368 (E_RNA) where: Base-Base interactions energy: -261.124 where: short stacking energy: -123.024 Base-Backbone interact. energy: -0.016 local terms energy: -132.024900 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -37.396 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: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -359.827614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.827614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.899764 (E_RNA) where: Base-Base interactions energy: -236.973 where: short stacking energy: -125.195 Base-Backbone interact. energy: 0.228 local terms energy: -123.154125 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -32.696 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: 389 Temperature: 1.100000 Total energy: -362.310320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.310320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.962502 (E_RNA) where: Base-Base interactions energy: -236.787 where: short stacking energy: -109.491 Base-Backbone interact. energy: -0.003 local terms energy: -127.171811 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -329.846073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.846073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.938496 (E_RNA) where: Base-Base interactions energy: -207.375 where: short stacking energy: -104.088 Base-Backbone interact. energy: -0.874 local terms energy: -121.690386 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -32.767 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: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -310.178069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.178069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.280192 (E_RNA) where: Base-Base interactions energy: -198.078 where: short stacking energy: -90.937 Base-Backbone interact. energy: -0.064 local terms energy: -112.137638 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -28.054 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: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -278.339841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.339841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.418124 (E_RNA) where: Base-Base interactions energy: -171.963 where: short stacking energy: -81.414 Base-Backbone interact. energy: -1.338 local terms energy: -105.117195 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -23.753 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: 389 Temperature: 1.300000 Total energy: -272.906676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.906676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.141838 (E_RNA) where: Base-Base interactions energy: -178.582 where: short stacking energy: -82.402 Base-Backbone interact. energy: 3.012 local terms energy: -97.570935 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -20.561 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: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -261.694255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.694255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.204712 (E_RNA) where: Base-Base interactions energy: -172.329 where: short stacking energy: -74.144 Base-Backbone interact. energy: -0.794 local terms energy: -89.081549 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -404.152506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.152506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.267585 (E_RNA) where: Base-Base interactions energy: -270.602 where: short stacking energy: -129.363 Base-Backbone interact. energy: -0.003 local terms energy: -133.661908 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -40.351 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: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -409.973208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.973208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.973208 (E_RNA) where: Base-Base interactions energy: -280.434 where: short stacking energy: -136.560 Base-Backbone interact. energy: -0.358 local terms energy: -129.181343 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -36.501 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: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -381.835380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.835380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.972024 (E_RNA) where: Base-Base interactions energy: -249.205 where: short stacking energy: -110.155 Base-Backbone interact. energy: -0.757 local terms energy: -132.010540 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -357.364385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.364385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.461772 (E_RNA) where: Base-Base interactions energy: -237.459 where: short stacking energy: -116.362 Base-Backbone interact. energy: -1.345 local terms energy: -118.658450 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -35.658 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: 390 Temperature: 1.100000 Total energy: -361.421519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.421519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.516340 (E_RNA) where: Base-Base interactions energy: -253.211 where: short stacking energy: -113.857 Base-Backbone interact. energy: 0.306 local terms energy: -108.611563 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -30.525 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: 390 Temperature: 1.150000 Total energy: -322.661814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.661814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.852702 (E_RNA) where: Base-Base interactions energy: -220.378 where: short stacking energy: -104.602 Base-Backbone interact. energy: 0.619 local terms energy: -103.092892 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -31.747 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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -305.030278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.030278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.113468 (E_RNA) where: Base-Base interactions energy: -197.179 where: short stacking energy: -98.050 Base-Backbone interact. energy: 0.250 local terms energy: -108.184398 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -23.255 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: 390 Temperature: 1.250000 Total energy: -297.572535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.572535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.572935 (E_RNA) where: Base-Base interactions energy: -193.114 where: short stacking energy: -86.649 Base-Backbone interact. energy: -0.129 local terms energy: -104.329241 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.000 (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: 390 Temperature: 1.300000 Total energy: -287.351347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.351347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.690984 (E_RNA) where: Base-Base interactions energy: -198.348 where: short stacking energy: -98.322 Base-Backbone interact. energy: -1.036 local terms energy: -88.307142 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -272.873289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.873289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.881370 (E_RNA) where: Base-Base interactions energy: -172.585 where: short stacking energy: -87.169 Base-Backbone interact. energy: 1.614 local terms energy: -101.910902 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -21.984 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: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -409.849772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.849772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.907143 (E_RNA) where: Base-Base interactions energy: -271.396 where: short stacking energy: -129.324 Base-Backbone interact. energy: -0.159 local terms energy: -138.352656 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -38.230 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: 391 Temperature: 0.950000 Total energy: -401.300541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.300541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.302629 (E_RNA) where: Base-Base interactions energy: -265.880 where: short stacking energy: -126.088 Base-Backbone interact. energy: -0.002 local terms energy: -135.420798 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -37.324 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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -390.194097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.194097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.315351 (E_RNA) where: Base-Base interactions energy: -265.480 where: short stacking energy: -127.407 Base-Backbone interact. energy: -0.005 local terms energy: -124.830702 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -384.050832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.050832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.296664 (E_RNA) where: Base-Base interactions energy: -251.694 where: short stacking energy: -122.151 Base-Backbone interact. energy: -0.687 local terms energy: -131.915463 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -351.266489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.266489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.356858 (E_RNA) where: Base-Base interactions energy: -235.201 where: short stacking energy: -110.212 Base-Backbone interact. energy: -0.036 local terms energy: -116.119814 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -29.166 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: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -317.598985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.598985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.642366 (E_RNA) where: Base-Base interactions energy: -200.012 where: short stacking energy: -102.709 Base-Backbone interact. energy: -0.077 local terms energy: -117.552645 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -316.967385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.967385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.106064 (E_RNA) where: Base-Base interactions energy: -209.100 where: short stacking energy: -102.703 Base-Backbone interact. energy: -0.088 local terms energy: -107.917796 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -28.307 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: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -322.749365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.749365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.834994 (E_RNA) where: Base-Base interactions energy: -217.447 where: short stacking energy: -99.191 Base-Backbone interact. energy: -0.620 local terms energy: -104.768030 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -27.657 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: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -287.234246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.234246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.356839 (E_RNA) where: Base-Base interactions energy: -187.116 where: short stacking energy: -86.174 Base-Backbone interact. energy: -0.019 local terms energy: -100.221365 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -23.766 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: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -260.491171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.491171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.598601 (E_RNA) where: Base-Base interactions energy: -172.787 where: short stacking energy: -81.446 Base-Backbone interact. energy: -0.920 local terms energy: -86.891003 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -7.023 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -21.793 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: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -401.937542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.937542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.987973 (E_RNA) where: Base-Base interactions energy: -266.941 where: short stacking energy: -127.491 Base-Backbone interact. energy: -0.000 local terms energy: -135.046237 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -392.873542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.873542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.895374 (E_RNA) where: Base-Base interactions energy: -262.332 where: short stacking energy: -127.867 Base-Backbone interact. energy: -1.629 local terms energy: -128.934753 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -377.658984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.658984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.752054 (E_RNA) where: Base-Base interactions energy: -259.917 where: short stacking energy: -125.090 Base-Backbone interact. energy: -0.207 local terms energy: -117.628180 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -32.908 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: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -394.192431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.192431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.221700 (E_RNA) where: Base-Base interactions energy: -269.101 where: short stacking energy: -123.775 Base-Backbone interact. energy: -0.662 local terms energy: -124.457847 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -36.022 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: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -366.991139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.991139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.997732 (E_RNA) where: Base-Base interactions energy: -250.523 where: short stacking energy: -119.039 Base-Backbone interact. energy: -0.299 local terms energy: -116.175898 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -33.766 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: 392 Temperature: 1.150000 Total energy: -322.329803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.329803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.372210 (E_RNA) where: Base-Base interactions energy: -206.305 where: short stacking energy: -94.176 Base-Backbone interact. energy: -0.488 local terms energy: -115.579482 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -23.666 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: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -329.071105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.071105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.097456 (E_RNA) where: Base-Base interactions energy: -217.528 where: short stacking energy: -98.404 Base-Backbone interact. energy: 1.709 local terms energy: -113.277951 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -27.792 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: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -300.372611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.372611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.708454 (E_RNA) where: Base-Base interactions energy: -198.938 where: short stacking energy: -89.745 Base-Backbone interact. energy: -0.246 local terms energy: -101.524033 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -264.575646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.575646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.149526 (E_RNA) where: Base-Base interactions energy: -176.694 where: short stacking energy: -75.580 Base-Backbone interact. energy: -0.576 local terms energy: -87.880007 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -16.062 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: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -252.240927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.240927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.282478 (E_RNA) where: Base-Base interactions energy: -160.971 where: short stacking energy: -78.198 Base-Backbone interact. energy: -1.507 local terms energy: -89.804293 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -16.311 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: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -409.141273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.141273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.201330 (E_RNA) where: Base-Base interactions energy: -264.323 where: short stacking energy: -133.174 Base-Backbone interact. energy: -0.536 local terms energy: -144.341847 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -41.857 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: 393 Temperature: 0.950000 Total energy: -389.660754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.660754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.908302 (E_RNA) where: Base-Base interactions energy: -259.291 where: short stacking energy: -125.954 Base-Backbone interact. energy: -0.085 local terms energy: -130.531687 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -393.552952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.552952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.571843 (E_RNA) where: Base-Base interactions energy: -268.199 where: short stacking energy: -132.172 Base-Backbone interact. energy: -0.372 local terms energy: -125.000320 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -40.205 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -376.086405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.086405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.132557 (E_RNA) where: Base-Base interactions energy: -249.828 where: short stacking energy: -113.665 Base-Backbone interact. energy: -0.147 local terms energy: -126.157082 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -35.537 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: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -364.440385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.440385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.486953 (E_RNA) where: Base-Base interactions energy: -244.190 where: short stacking energy: -111.425 Base-Backbone interact. energy: -0.084 local terms energy: -120.213567 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -34.728 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: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -339.924796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.924796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.061551 (E_RNA) where: Base-Base interactions energy: -220.231 where: short stacking energy: -108.047 Base-Backbone interact. energy: -0.682 local terms energy: -119.148592 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -24.939 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: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -328.021699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.021699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.166681 (E_RNA) where: Base-Base interactions energy: -216.321 where: short stacking energy: -102.520 Base-Backbone interact. energy: -0.846 local terms energy: -110.999749 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -26.454 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: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -300.414925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.414925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.642544 (E_RNA) where: Base-Base interactions energy: -201.183 where: short stacking energy: -97.450 Base-Backbone interact. energy: -0.183 local terms energy: -99.276715 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -22.770 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: 393 Temperature: 1.300000 Total energy: -298.580251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.580251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.602353 (E_RNA) where: Base-Base interactions energy: -210.340 where: short stacking energy: -98.156 Base-Backbone interact. energy: -0.291 local terms energy: -87.971916 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -24.054 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: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -264.438556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.438556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.940879 (E_RNA) where: Base-Base interactions energy: -166.981 where: short stacking energy: -72.107 Base-Backbone interact. energy: -1.139 local terms energy: -96.820379 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -406.120125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.120125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.183192 (E_RNA) where: Base-Base interactions energy: -264.028 where: short stacking energy: -124.881 Base-Backbone interact. energy: -0.145 local terms energy: -142.010781 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -393.091976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.091976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.180489 (E_RNA) where: Base-Base interactions energy: -258.738 where: short stacking energy: -124.086 Base-Backbone interact. energy: -0.050 local terms energy: -134.392657 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -37.593 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: 394 Temperature: 1.000000 Total energy: -390.992242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.992242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.055115 (E_RNA) where: Base-Base interactions energy: -260.070 where: short stacking energy: -126.186 Base-Backbone interact. energy: -0.097 local terms energy: -130.888130 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -385.182672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.182672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.219525 (E_RNA) where: Base-Base interactions energy: -258.278 where: short stacking energy: -122.612 Base-Backbone interact. energy: 0.037 local terms energy: -126.978454 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -40.635 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: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -374.976297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.976297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.003666 (E_RNA) where: Base-Base interactions energy: -255.936 where: short stacking energy: -121.149 Base-Backbone interact. energy: -1.016 local terms energy: -118.051777 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -32.757 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: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -333.383700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.383700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.401798 (E_RNA) where: Base-Base interactions energy: -214.282 where: short stacking energy: -108.185 Base-Backbone interact. energy: -0.365 local terms energy: -118.754847 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -25.716 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: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -327.428280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.428280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.601881 (E_RNA) where: Base-Base interactions energy: -212.807 where: short stacking energy: -95.936 Base-Backbone interact. energy: -0.173 local terms energy: -114.621585 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -319.324142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.324142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.494897 (E_RNA) where: Base-Base interactions energy: -212.133 where: short stacking energy: -96.692 Base-Backbone interact. energy: -0.504 local terms energy: -106.858293 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -288.326870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.326870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.446298 (E_RNA) where: Base-Base interactions energy: -191.029 where: short stacking energy: -90.033 Base-Backbone interact. energy: -0.420 local terms energy: -96.996322 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -23.992 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: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -263.178875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.178875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.330499 (E_RNA) where: Base-Base interactions energy: -165.297 where: short stacking energy: -69.522 Base-Backbone interact. energy: -0.617 local terms energy: -97.416325 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -16.281 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: 395 Temperature: 0.900000 Total energy: -403.041487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.041487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.308656 (E_RNA) where: Base-Base interactions energy: -267.682 where: short stacking energy: -129.729 Base-Backbone interact. energy: -0.404 local terms energy: -135.222825 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -36.217 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: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -400.615938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.615938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.653104 (E_RNA) where: Base-Base interactions energy: -265.146 where: short stacking energy: -127.766 Base-Backbone interact. energy: -0.001 local terms energy: -135.506536 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -40.261 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: 395 Temperature: 1.000000 Total energy: -396.117717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.117717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.137899 (E_RNA) where: Base-Base interactions energy: -269.055 where: short stacking energy: -132.457 Base-Backbone interact. energy: -0.657 local terms energy: -126.426080 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -382.059669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.059669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.303411 (E_RNA) where: Base-Base interactions energy: -254.392 where: short stacking energy: -119.047 Base-Backbone interact. energy: -0.026 local terms energy: -127.885298 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -347.510644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.510644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.743359 (E_RNA) where: Base-Base interactions energy: -234.991 where: short stacking energy: -106.757 Base-Backbone interact. energy: -0.294 local terms energy: -112.457794 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -332.508013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.508013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.636361 (E_RNA) where: Base-Base interactions energy: -225.980 where: short stacking energy: -102.850 Base-Backbone interact. energy: -0.113 local terms energy: -106.542670 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -25.442 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: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -331.675041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.675041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.001663 (E_RNA) where: Base-Base interactions energy: -228.298 where: short stacking energy: -101.857 Base-Backbone interact. energy: -2.635 local terms energy: -101.068451 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -24.890 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -328.260545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.260545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.373093 (E_RNA) where: Base-Base interactions energy: -212.957 where: short stacking energy: -102.149 Base-Backbone interact. energy: -1.046 local terms energy: -114.369935 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -32.908 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: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -332.198077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.198077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.360251 (E_RNA) where: Base-Base interactions energy: -219.341 where: short stacking energy: -103.303 Base-Backbone interact. energy: 0.793 local terms energy: -113.812234 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -28.306 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: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -254.424705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.424705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.730368 (E_RNA) where: Base-Base interactions energy: -158.220 where: short stacking energy: -69.411 Base-Backbone interact. energy: -0.843 local terms energy: -95.667275 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -13.054 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: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -410.735407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.735407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.772447 (E_RNA) where: Base-Base interactions energy: -277.967 where: short stacking energy: -136.534 Base-Backbone interact. energy: -0.035 local terms energy: -132.770444 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -39.867 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: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -406.737683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.737683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.788076 (E_RNA) where: Base-Base interactions energy: -271.989 where: short stacking energy: -130.655 Base-Backbone interact. energy: 0.075 local terms energy: -134.874112 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -38.189 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: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -392.823924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.823924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.978441 (E_RNA) where: Base-Base interactions energy: -267.064 where: short stacking energy: -116.710 Base-Backbone interact. energy: -0.183 local terms energy: -125.731537 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -392.824013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.824013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.041073 (E_RNA) where: Base-Base interactions energy: -261.041 where: short stacking energy: -134.878 Base-Backbone interact. energy: -0.305 local terms energy: -131.695061 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -342.652963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.652963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.729735 (E_RNA) where: Base-Base interactions energy: -226.495 where: short stacking energy: -117.356 Base-Backbone interact. energy: -0.342 local terms energy: -115.892082 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -36.050 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: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -351.207744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.207744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.272790 (E_RNA) where: Base-Base interactions energy: -236.396 where: short stacking energy: -111.571 Base-Backbone interact. energy: 0.030 local terms energy: -114.906115 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -28.484 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: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -345.157486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.157486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.248817 (E_RNA) where: Base-Base interactions energy: -227.977 where: short stacking energy: -112.507 Base-Backbone interact. energy: -0.725 local terms energy: -116.546799 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -29.680 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: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -308.796075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.796075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.801433 (E_RNA) where: Base-Base interactions energy: -209.944 where: short stacking energy: -89.533 Base-Backbone interact. energy: -0.463 local terms energy: -98.393710 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -19.026 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: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -274.778990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.778990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.004101 (E_RNA) where: Base-Base interactions energy: -177.928 where: short stacking energy: -78.719 Base-Backbone interact. energy: -0.260 local terms energy: -96.816031 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -20.404 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: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -273.808105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.808105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.008005 (E_RNA) where: Base-Base interactions energy: -174.329 where: short stacking energy: -75.557 Base-Backbone interact. energy: -0.252 local terms energy: -99.427594 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -20.927 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: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -405.981958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.981958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.043346 (E_RNA) where: Base-Base interactions energy: -275.167 where: short stacking energy: -135.773 Base-Backbone interact. energy: -0.284 local terms energy: -130.592196 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -391.843246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.843246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.954037 (E_RNA) where: Base-Base interactions energy: -263.347 where: short stacking energy: -119.858 Base-Backbone interact. energy: -0.368 local terms energy: -128.238599 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -377.034381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.034381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.153486 (E_RNA) where: Base-Base interactions energy: -256.030 where: short stacking energy: -122.250 Base-Backbone interact. energy: -0.049 local terms energy: -121.074139 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -34.365 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: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -391.443720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.443720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.514310 (E_RNA) where: Base-Base interactions energy: -265.090 where: short stacking energy: -117.812 Base-Backbone interact. energy: -1.134 local terms energy: -125.290573 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -39.922 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: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -370.704759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.704759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.739145 (E_RNA) where: Base-Base interactions energy: -247.463 where: short stacking energy: -125.285 Base-Backbone interact. energy: -0.631 local terms energy: -122.644457 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -38.431 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: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -374.118440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.118440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.198366 (E_RNA) where: Base-Base interactions energy: -251.923 where: short stacking energy: -115.089 Base-Backbone interact. energy: -0.947 local terms energy: -121.328130 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -32.122 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: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -334.426113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.426113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.530473 (E_RNA) where: Base-Base interactions energy: -222.143 where: short stacking energy: -113.837 Base-Backbone interact. energy: -0.096 local terms energy: -112.291448 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -35.342 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -305.955469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.955469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.089734 (E_RNA) where: Base-Base interactions energy: -203.944 where: short stacking energy: -83.175 Base-Backbone interact. energy: -0.110 local terms energy: -102.035308 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -255.318252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.318252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.722311 (E_RNA) where: Base-Base interactions energy: -156.078 where: short stacking energy: -83.103 Base-Backbone interact. energy: 0.606 local terms energy: -100.250332 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -23.811 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: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -263.113149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.113149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.347896 (E_RNA) where: Base-Base interactions energy: -180.210 where: short stacking energy: -85.676 Base-Backbone interact. energy: 0.842 local terms energy: -83.979637 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -410.797465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.797465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.797465 (E_RNA) where: Base-Base interactions energy: -286.227 where: short stacking energy: -130.190 Base-Backbone interact. energy: -0.042 local terms energy: -124.528604 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -400.019619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.019619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.094868 (E_RNA) where: Base-Base interactions energy: -264.376 where: short stacking energy: -119.270 Base-Backbone interact. energy: -0.004 local terms energy: -135.715047 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -394.762693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.762693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.762693 (E_RNA) where: Base-Base interactions energy: -262.440 where: short stacking energy: -121.194 Base-Backbone interact. energy: -0.333 local terms energy: -131.989841 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -389.572084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.572084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.730296 (E_RNA) where: Base-Base interactions energy: -253.032 where: short stacking energy: -122.885 Base-Backbone interact. energy: -0.072 local terms energy: -136.626530 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -40.102 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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -355.352058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.352058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.366486 (E_RNA) where: Base-Base interactions energy: -242.747 where: short stacking energy: -118.033 Base-Backbone interact. energy: -0.001 local terms energy: -112.618324 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -36.998 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: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -358.155649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.155649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.255694 (E_RNA) where: Base-Base interactions energy: -246.108 where: short stacking energy: -115.660 Base-Backbone interact. energy: -0.178 local terms energy: -111.970092 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -34.801 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: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -317.009092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.009092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.142229 (E_RNA) where: Base-Base interactions energy: -204.657 where: short stacking energy: -105.581 Base-Backbone interact. energy: -0.006 local terms energy: -112.479401 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -277.817572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.817572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.864479 (E_RNA) where: Base-Base interactions energy: -182.321 where: short stacking energy: -78.415 Base-Backbone interact. energy: -0.490 local terms energy: -95.053471 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -296.181268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.181268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.277419 (E_RNA) where: Base-Base interactions energy: -197.306 where: short stacking energy: -91.966 Base-Backbone interact. energy: -0.966 local terms energy: -98.005165 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -21.328 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: 398 Temperature: 1.350000 Total energy: -282.831116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.831116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.858142 (E_RNA) where: Base-Base interactions energy: -192.495 where: short stacking energy: -91.375 Base-Backbone interact. energy: 4.169 local terms energy: -94.531589 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -16.303 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: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -398.630442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.630442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.658789 (E_RNA) where: Base-Base interactions energy: -262.582 where: short stacking energy: -123.830 Base-Backbone interact. energy: -0.996 local terms energy: -135.080026 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -401.616270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.616270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.795297 (E_RNA) where: Base-Base interactions energy: -265.326 where: short stacking energy: -130.223 Base-Backbone interact. energy: -0.010 local terms energy: -136.459631 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -397.227225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.227225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.554744 (E_RNA) where: Base-Base interactions energy: -269.620 where: short stacking energy: -124.725 Base-Backbone interact. energy: -0.102 local terms energy: -127.832612 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -385.102093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.102093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.146159 (E_RNA) where: Base-Base interactions energy: -260.864 where: short stacking energy: -125.287 Base-Backbone interact. energy: -1.752 local terms energy: -122.530090 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -350.945707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.945707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.088570 (E_RNA) where: Base-Base interactions energy: -245.629 where: short stacking energy: -113.704 Base-Backbone interact. energy: -0.104 local terms energy: -105.355193 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -30.576 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: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -352.215967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.215967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.260692 (E_RNA) where: Base-Base interactions energy: -241.557 where: short stacking energy: -107.447 Base-Backbone interact. energy: -0.008 local terms energy: -110.695500 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -28.948 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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -327.042675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.042675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.042675 (E_RNA) where: Base-Base interactions energy: -226.629 where: short stacking energy: -100.243 Base-Backbone interact. energy: -0.205 local terms energy: -100.208145 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -28.210 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: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -277.837325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.837325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.048395 (E_RNA) where: Base-Base interactions energy: -178.070 where: short stacking energy: -78.434 Base-Backbone interact. energy: -0.811 local terms energy: -99.166875 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -20.632 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -287.566934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.566934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.612415 (E_RNA) where: Base-Base interactions energy: -189.952 where: short stacking energy: -86.411 Base-Backbone interact. energy: 0.729 local terms energy: -98.389235 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -256.621675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.621675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.657705 (E_RNA) where: Base-Base interactions energy: -178.437 where: short stacking energy: -86.444 Base-Backbone interact. energy: -0.527 local terms energy: -77.693838 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -19.520 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: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -406.036677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.036677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.189568 (E_RNA) where: Base-Base interactions energy: -266.862 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.549 local terms energy: -138.779050 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -38.348 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: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -406.015887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.015887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.048671 (E_RNA) where: Base-Base interactions energy: -272.593 where: short stacking energy: -135.664 Base-Backbone interact. energy: -0.050 local terms energy: -133.405045 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -36.847 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: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -399.966195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.966195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.980178 (E_RNA) where: Base-Base interactions energy: -270.436 where: short stacking energy: -130.444 Base-Backbone interact. energy: -0.047 local terms energy: -129.497309 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -38.154 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: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -373.820885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.820885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.057972 (E_RNA) where: Base-Base interactions energy: -255.950 where: short stacking energy: -127.709 Base-Backbone interact. energy: -0.178 local terms energy: -117.930343 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -365.757546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.757546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.017882 (E_RNA) where: Base-Base interactions energy: -255.293 where: short stacking energy: -124.299 Base-Backbone interact. energy: -0.003 local terms energy: -110.722277 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -11.221 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -327.132382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.132382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.132603 (E_RNA) where: Base-Base interactions energy: -223.044 where: short stacking energy: -95.879 Base-Backbone interact. energy: -1.502 local terms energy: -102.585969 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.000 (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: 400 Temperature: 1.200000 Total energy: -335.538917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.538917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.633701 (E_RNA) where: Base-Base interactions energy: -228.585 where: short stacking energy: -111.648 Base-Backbone interact. energy: 0.755 local terms energy: -107.803400 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -28.758 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: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -309.745332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.745332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.759078 (E_RNA) where: Base-Base interactions energy: -208.109 where: short stacking energy: -92.806 Base-Backbone interact. energy: -0.030 local terms energy: -101.619829 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -23.346 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -304.724466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.724466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.809238 (E_RNA) where: Base-Base interactions energy: -203.753 where: short stacking energy: -94.917 Base-Backbone interact. energy: -0.400 local terms energy: -100.656288 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -24.446 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: 400 Temperature: 1.350000 Total energy: -235.812122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.812122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.011095 (E_RNA) where: Base-Base interactions energy: -141.962 where: short stacking energy: -55.177 Base-Backbone interact. energy: 1.924 local terms energy: -95.973363 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -13.565 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: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -410.663115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.663115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.663115 (E_RNA) where: Base-Base interactions energy: -275.201 where: short stacking energy: -132.528 Base-Backbone interact. energy: -0.208 local terms energy: -135.254308 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.000 (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: 401 Temperature: 0.950000 Total energy: -395.110396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.110396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.128488 (E_RNA) where: Base-Base interactions energy: -264.838 where: short stacking energy: -127.376 Base-Backbone interact. energy: -0.121 local terms energy: -130.169022 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -395.233678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.233678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.257162 (E_RNA) where: Base-Base interactions energy: -264.330 where: short stacking energy: -120.289 Base-Backbone interact. energy: -0.901 local terms energy: -130.026168 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -39.208 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: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -364.667546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.667546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.680912 (E_RNA) where: Base-Base interactions energy: -246.116 where: short stacking energy: -120.431 Base-Backbone interact. energy: -0.012 local terms energy: -118.552741 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -37.734 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: 401 Temperature: 1.100000 Total energy: -384.679339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.679339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.963195 (E_RNA) where: Base-Base interactions energy: -260.262 where: short stacking energy: -112.615 Base-Backbone interact. energy: -0.383 local terms energy: -124.318210 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -321.533835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.533835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.732629 (E_RNA) where: Base-Base interactions energy: -217.723 where: short stacking energy: -100.855 Base-Backbone interact. energy: -0.262 local terms energy: -103.747338 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -305.980811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.980811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.084877 (E_RNA) where: Base-Base interactions energy: -204.343 where: short stacking energy: -96.196 Base-Backbone interact. energy: -0.294 local terms energy: -101.447494 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -23.286 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: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -304.430389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.430389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.606655 (E_RNA) where: Base-Base interactions energy: -208.175 where: short stacking energy: -96.571 Base-Backbone interact. energy: -2.047 local terms energy: -94.384517 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -22.871 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: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -309.511582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.511582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.547629 (E_RNA) where: Base-Base interactions energy: -216.749 where: short stacking energy: -95.208 Base-Backbone interact. energy: -0.150 local terms energy: -92.648613 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -24.868 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: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -236.063350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.063350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.223441 (E_RNA) where: Base-Base interactions energy: -146.936 where: short stacking energy: -72.974 Base-Backbone interact. energy: -1.141 local terms energy: -88.146576 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -14.671 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -407.057155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.057155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.120049 (E_RNA) where: Base-Base interactions energy: -268.631 where: short stacking energy: -129.054 Base-Backbone interact. energy: -0.321 local terms energy: -138.167604 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -395.534154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.534154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.630100 (E_RNA) where: Base-Base interactions energy: -271.188 where: short stacking energy: -117.198 Base-Backbone interact. energy: -1.578 local terms energy: -122.864460 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -35.560 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: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -392.650556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.650556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.733996 (E_RNA) where: Base-Base interactions energy: -264.349 where: short stacking energy: -127.777 Base-Backbone interact. energy: -0.645 local terms energy: -127.740348 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -39.904 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: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -360.628093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.628093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.628093 (E_RNA) where: Base-Base interactions energy: -244.069 where: short stacking energy: -110.812 Base-Backbone interact. energy: 0.337 local terms energy: -116.895731 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 0.000 (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: 402 Temperature: 1.100000 Total energy: -362.439837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.439837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.445314 (E_RNA) where: Base-Base interactions energy: -244.016 where: short stacking energy: -117.295 Base-Backbone interact. energy: -0.862 local terms energy: -117.566573 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -34.727 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: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -346.301873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.301873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.301873 (E_RNA) where: Base-Base interactions energy: -232.302 where: short stacking energy: -110.484 Base-Backbone interact. energy: -1.107 local terms energy: -112.893836 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 0.000 (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: 402 Temperature: 1.200000 Total energy: -324.680750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.680750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.736905 (E_RNA) where: Base-Base interactions energy: -210.585 where: short stacking energy: -103.014 Base-Backbone interact. energy: -0.954 local terms energy: -113.197454 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -286.833284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.833284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.908866 (E_RNA) where: Base-Base interactions energy: -186.716 where: short stacking energy: -88.765 Base-Backbone interact. energy: 0.707 local terms energy: -100.900614 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -24.686 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: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -312.629577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.629577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.633517 (E_RNA) where: Base-Base interactions energy: -214.613 where: short stacking energy: -105.344 Base-Backbone interact. energy: -1.359 local terms energy: -96.661089 where: bonds (distance) C4'-P energy: -6.606 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -29.189 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: 402 Temperature: 1.350000 Total energy: -253.974414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.974414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.602969 (E_RNA) where: Base-Base interactions energy: -166.557 where: short stacking energy: -78.103 Base-Backbone interact. energy: -0.875 local terms energy: -87.170975 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -405.242663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.242663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.276849 (E_RNA) where: Base-Base interactions energy: -271.541 where: short stacking energy: -131.474 Base-Backbone interact. energy: -0.002 local terms energy: -133.734016 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -39.602 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -404.488215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.488215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.515927 (E_RNA) where: Base-Base interactions energy: -277.659 where: short stacking energy: -137.568 Base-Backbone interact. energy: -0.445 local terms energy: -126.411240 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -36.231 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: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -377.424470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.424470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.462353 (E_RNA) where: Base-Base interactions energy: -249.082 where: short stacking energy: -118.674 Base-Backbone interact. energy: -0.461 local terms energy: -127.919940 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -33.931 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: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -379.912806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.912806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.952890 (E_RNA) where: Base-Base interactions energy: -249.903 where: short stacking energy: -126.456 Base-Backbone interact. energy: -1.534 local terms energy: -128.515875 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -380.611856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.611856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.614131 (E_RNA) where: Base-Base interactions energy: -259.306 where: short stacking energy: -126.039 Base-Backbone interact. energy: 0.364 local terms energy: -121.672418 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -36.095 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: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -322.465120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.465120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.660192 (E_RNA) where: Base-Base interactions energy: -216.107 where: short stacking energy: -104.003 Base-Backbone interact. energy: -0.168 local terms energy: -106.385405 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -337.747277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.747277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.778350 (E_RNA) where: Base-Base interactions energy: -235.193 where: short stacking energy: -109.760 Base-Backbone interact. energy: -0.639 local terms energy: -101.946630 where: bonds (distance) C4'-P energy: -8.740 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -28.189 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: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -308.689551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.689551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.719261 (E_RNA) where: Base-Base interactions energy: -213.726 where: short stacking energy: -104.904 Base-Backbone interact. energy: -0.048 local terms energy: -94.944862 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -29.774 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: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -262.177836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.177836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.379330 (E_RNA) where: Base-Base interactions energy: -174.481 where: short stacking energy: -92.066 Base-Backbone interact. energy: -0.126 local terms energy: -87.772695 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -21.346 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: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -256.849370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.849370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.063231 (E_RNA) where: Base-Base interactions energy: -160.834 where: short stacking energy: -79.199 Base-Backbone interact. energy: -0.173 local terms energy: -96.056358 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -20.515 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: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -415.289263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.289263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.310999 (E_RNA) where: Base-Base interactions energy: -279.467 where: short stacking energy: -141.608 Base-Backbone interact. energy: -0.010 local terms energy: -135.833887 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -393.485380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.485380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.581443 (E_RNA) where: Base-Base interactions energy: -278.318 where: short stacking energy: -131.149 Base-Backbone interact. energy: -0.716 local terms energy: -114.547017 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -408.749294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.749294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.749294 (E_RNA) where: Base-Base interactions energy: -272.248 where: short stacking energy: -128.563 Base-Backbone interact. energy: 0.635 local terms energy: -137.136660 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.000 (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: 404 Temperature: 1.050000 Total energy: -382.109653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.109653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.186307 (E_RNA) where: Base-Base interactions energy: -254.513 where: short stacking energy: -120.418 Base-Backbone interact. energy: -0.246 local terms energy: -127.427712 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -35.128 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: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -366.111750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.111750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.139967 (E_RNA) where: Base-Base interactions energy: -259.480 where: short stacking energy: -126.373 Base-Backbone interact. energy: -0.188 local terms energy: -106.472261 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -32.033 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: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -334.903044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.903044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.992747 (E_RNA) where: Base-Base interactions energy: -221.067 where: short stacking energy: -97.183 Base-Backbone interact. energy: -0.369 local terms energy: -113.557042 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -307.478240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.478240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.553792 (E_RNA) where: Base-Base interactions energy: -196.863 where: short stacking energy: -99.520 Base-Backbone interact. energy: 0.552 local terms energy: -111.241867 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -29.162 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: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -339.122984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.122984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.348730 (E_RNA) where: Base-Base interactions energy: -237.057 where: short stacking energy: -102.716 Base-Backbone interact. energy: -0.145 local terms energy: -102.146185 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -33.510 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: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -280.009065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.009065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.131111 (E_RNA) where: Base-Base interactions energy: -168.897 where: short stacking energy: -79.168 Base-Backbone interact. energy: -0.102 local terms energy: -111.131938 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -22.638 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: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -284.477722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.477722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.654353 (E_RNA) where: Base-Base interactions energy: -187.791 where: short stacking energy: -87.045 Base-Backbone interact. energy: 0.158 local terms energy: -97.021218 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -21.670 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: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -408.598187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.598187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.673443 (E_RNA) where: Base-Base interactions energy: -272.579 where: short stacking energy: -129.596 Base-Backbone interact. energy: -0.045 local terms energy: -136.049678 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -407.136019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.136019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.137346 (E_RNA) where: Base-Base interactions energy: -270.017 where: short stacking energy: -137.674 Base-Backbone interact. energy: -0.009 local terms energy: -137.111055 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -39.914 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: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -394.781480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.781480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.830083 (E_RNA) where: Base-Base interactions energy: -263.018 where: short stacking energy: -127.044 Base-Backbone interact. energy: -0.028 local terms energy: -131.783505 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -40.082 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: 405 Temperature: 1.050000 Total energy: -372.964892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.964892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.176493 (E_RNA) where: Base-Base interactions energy: -251.810 where: short stacking energy: -113.879 Base-Backbone interact. energy: -1.191 local terms energy: -120.175526 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -30.282 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: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -331.472881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.472881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.608347 (E_RNA) where: Base-Base interactions energy: -229.956 where: short stacking energy: -114.649 Base-Backbone interact. energy: -0.008 local terms energy: -101.644237 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -361.533828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.533828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.600746 (E_RNA) where: Base-Base interactions energy: -245.047 where: short stacking energy: -118.040 Base-Backbone interact. energy: -0.122 local terms energy: -116.432325 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -35.278 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: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -314.161697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.161697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.440387 (E_RNA) where: Base-Base interactions energy: -211.352 where: short stacking energy: -87.107 Base-Backbone interact. energy: -0.433 local terms energy: -102.656125 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -289.941507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.941507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.991258 (E_RNA) where: Base-Base interactions energy: -189.944 where: short stacking energy: -100.031 Base-Backbone interact. energy: -1.761 local terms energy: -98.286714 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -22.327 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: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -293.137287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.137287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.507944 (E_RNA) where: Base-Base interactions energy: -192.179 where: short stacking energy: -91.043 Base-Backbone interact. energy: -0.262 local terms energy: -101.066637 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -256.525214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.525214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.769121 (E_RNA) where: Base-Base interactions energy: -175.617 where: short stacking energy: -83.749 Base-Backbone interact. energy: -0.960 local terms energy: -80.191896 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -22.180 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: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -404.924683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.924683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.924683 (E_RNA) where: Base-Base interactions energy: -275.927 where: short stacking energy: -127.557 Base-Backbone interact. energy: -0.368 local terms energy: -128.630111 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.000 (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: 406 Temperature: 0.950000 Total energy: -398.332043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.332043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.342140 (E_RNA) where: Base-Base interactions energy: -271.458 where: short stacking energy: -128.690 Base-Backbone interact. energy: -0.147 local terms energy: -126.736213 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -33.248 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: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -376.715274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.715274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.857269 (E_RNA) where: Base-Base interactions energy: -245.732 where: short stacking energy: -125.467 Base-Backbone interact. energy: -0.030 local terms energy: -131.095493 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -37.246 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: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -374.711183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.711183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.765049 (E_RNA) where: Base-Base interactions energy: -248.380 where: short stacking energy: -113.466 Base-Backbone interact. energy: -0.073 local terms energy: -126.312781 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -33.827 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: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -359.823503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.823503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.852190 (E_RNA) where: Base-Base interactions energy: -245.035 where: short stacking energy: -111.993 Base-Backbone interact. energy: -0.829 local terms energy: -113.988220 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -32.600 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: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -344.908278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.908278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.190226 (E_RNA) where: Base-Base interactions energy: -223.407 where: short stacking energy: -98.833 Base-Backbone interact. energy: -0.174 local terms energy: -121.608494 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -26.767 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: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -324.319613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.319613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.703062 (E_RNA) where: Base-Base interactions energy: -215.724 where: short stacking energy: -98.939 Base-Backbone interact. energy: -0.152 local terms energy: -108.827874 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -29.698 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: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -307.896354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.896354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.028905 (E_RNA) where: Base-Base interactions energy: -197.993 where: short stacking energy: -94.957 Base-Backbone interact. energy: -0.028 local terms energy: -110.008304 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -292.459442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.459442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.680675 (E_RNA) where: Base-Base interactions energy: -193.975 where: short stacking energy: -101.868 Base-Backbone interact. energy: -0.370 local terms energy: -98.335885 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -26.681 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: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -271.346630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.346630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.943609 (E_RNA) where: Base-Base interactions energy: -182.869 where: short stacking energy: -83.655 Base-Backbone interact. energy: -0.281 local terms energy: -88.794081 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -14.620 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: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -404.493168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.493168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.601363 (E_RNA) where: Base-Base interactions energy: -273.526 where: short stacking energy: -124.929 Base-Backbone interact. energy: 0.600 local terms energy: -131.675581 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -41.831 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: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -397.382766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.382766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.524756 (E_RNA) where: Base-Base interactions energy: -271.878 where: short stacking energy: -132.794 Base-Backbone interact. energy: -0.739 local terms energy: -124.907639 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -389.515228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.515228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.529908 (E_RNA) where: Base-Base interactions energy: -253.704 where: short stacking energy: -118.261 Base-Backbone interact. energy: -0.748 local terms energy: -135.077387 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -33.739 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: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -383.379706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.379706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.392691 (E_RNA) where: Base-Base interactions energy: -262.659 where: short stacking energy: -125.865 Base-Backbone interact. energy: -0.081 local terms energy: -120.652811 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -37.265 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: 407 Temperature: 1.100000 Total energy: -359.959363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.959363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.995400 (E_RNA) where: Base-Base interactions energy: -233.779 where: short stacking energy: -113.742 Base-Backbone interact. energy: -0.204 local terms energy: -126.012309 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -351.624520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.624520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.624520 (E_RNA) where: Base-Base interactions energy: -238.432 where: short stacking energy: -118.125 Base-Backbone interact. energy: -0.785 local terms energy: -112.407428 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -32.683 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: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -293.868579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.868579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.924878 (E_RNA) where: Base-Base interactions energy: -198.070 where: short stacking energy: -89.938 Base-Backbone interact. energy: -0.118 local terms energy: -95.736959 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -26.780 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: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -328.273688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.273688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.286026 (E_RNA) where: Base-Base interactions energy: -222.743 where: short stacking energy: -102.813 Base-Backbone interact. energy: -0.078 local terms energy: -105.465752 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -28.888 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: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -297.057585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.057585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.176307 (E_RNA) where: Base-Base interactions energy: -194.277 where: short stacking energy: -88.758 Base-Backbone interact. energy: -0.495 local terms energy: -102.404731 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -22.311 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: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -283.161560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.161560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.212689 (E_RNA) where: Base-Base interactions energy: -186.384 where: short stacking energy: -87.649 Base-Backbone interact. energy: -0.536 local terms energy: -96.291992 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -21.045 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: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -409.363063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.363063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.438562 (E_RNA) where: Base-Base interactions energy: -272.330 where: short stacking energy: -130.995 Base-Backbone interact. energy: -0.479 local terms energy: -136.630207 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -41.065 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: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -405.145524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.145524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.195909 (E_RNA) where: Base-Base interactions energy: -266.827 where: short stacking energy: -125.479 Base-Backbone interact. energy: -0.106 local terms energy: -138.263365 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -394.139810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.139810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.178551 (E_RNA) where: Base-Base interactions energy: -263.439 where: short stacking energy: -131.186 Base-Backbone interact. energy: 0.423 local terms energy: -131.162914 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -37.378 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: 408 Temperature: 1.050000 Total energy: -384.282270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.282270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.414962 (E_RNA) where: Base-Base interactions energy: -258.938 where: short stacking energy: -119.222 Base-Backbone interact. energy: -0.105 local terms energy: -125.371618 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -331.799879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.799879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.956108 (E_RNA) where: Base-Base interactions energy: -219.922 where: short stacking energy: -106.325 Base-Backbone interact. energy: -1.240 local terms energy: -110.794280 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -332.697492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.697492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.795824 (E_RNA) where: Base-Base interactions energy: -222.730 where: short stacking energy: -102.036 Base-Backbone interact. energy: 0.463 local terms energy: -110.529287 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -28.276 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: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -334.916964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.916964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.966001 (E_RNA) where: Base-Base interactions energy: -230.449 where: short stacking energy: -108.927 Base-Backbone interact. energy: -0.179 local terms energy: -104.337915 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -29.299 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: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -326.773164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.773164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.085817 (E_RNA) where: Base-Base interactions energy: -218.356 where: short stacking energy: -103.556 Base-Backbone interact. energy: -0.272 local terms energy: -108.458652 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -295.928992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.928992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.005342 (E_RNA) where: Base-Base interactions energy: -195.801 where: short stacking energy: -89.668 Base-Backbone interact. energy: 0.936 local terms energy: -101.140810 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -22.875 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: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -254.637510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.637510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.806323 (E_RNA) where: Base-Base interactions energy: -148.182 where: short stacking energy: -70.048 Base-Backbone interact. energy: -0.672 local terms energy: -105.952045 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -19.279 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: 409 Temperature: 0.900000 Total energy: -409.575199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.575199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.585726 (E_RNA) where: Base-Base interactions energy: -273.012 where: short stacking energy: -131.328 Base-Backbone interact. energy: -0.603 local terms energy: -135.971240 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -396.440780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.440780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.744193 (E_RNA) where: Base-Base interactions energy: -262.927 where: short stacking energy: -131.409 Base-Backbone interact. energy: -0.004 local terms energy: -133.813378 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -37.609 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: 409 Temperature: 1.000000 Total energy: -400.817330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.817330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.817330 (E_RNA) where: Base-Base interactions energy: -265.066 where: short stacking energy: -121.969 Base-Backbone interact. energy: -0.064 local terms energy: -135.688126 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -38.130 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: 409 Temperature: 1.050000 Total energy: -354.295057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.295057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.776651 (E_RNA) where: Base-Base interactions energy: -229.862 where: short stacking energy: -109.069 Base-Backbone interact. energy: -0.511 local terms energy: -124.403398 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -33.520 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: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -374.314343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.314343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.375726 (E_RNA) where: Base-Base interactions energy: -256.745 where: short stacking energy: -110.796 Base-Backbone interact. energy: -0.024 local terms energy: -117.606755 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -322.171030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.171030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.217562 (E_RNA) where: Base-Base interactions energy: -221.723 where: short stacking energy: -111.713 Base-Backbone interact. energy: -0.046 local terms energy: -100.448261 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -26.429 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: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -324.401262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.401262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.430580 (E_RNA) where: Base-Base interactions energy: -234.423 where: short stacking energy: -115.021 Base-Backbone interact. energy: -1.248 local terms energy: -88.759766 where: bonds (distance) C4'-P energy: -9.468 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -27.586 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: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -338.314209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.314209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.335219 (E_RNA) where: Base-Base interactions energy: -225.467 where: short stacking energy: -111.255 Base-Backbone interact. energy: -0.012 local terms energy: -112.856205 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -266.629471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.629471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.649060 (E_RNA) where: Base-Base interactions energy: -164.370 where: short stacking energy: -65.972 Base-Backbone interact. energy: -0.743 local terms energy: -101.536316 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -21.862 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: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -281.108428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.108428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.266944 (E_RNA) where: Base-Base interactions energy: -184.962 where: short stacking energy: -94.482 Base-Backbone interact. energy: 0.498 local terms energy: -96.802701 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -28.714 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: 410 Temperature: 0.900000 Total energy: -413.768373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.768373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.832889 (E_RNA) where: Base-Base interactions energy: -280.551 where: short stacking energy: -134.510 Base-Backbone interact. energy: -1.116 local terms energy: -132.166651 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -39.766 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: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -411.584387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.584387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.647694 (E_RNA) where: Base-Base interactions energy: -284.856 where: short stacking energy: -134.127 Base-Backbone interact. energy: -0.034 local terms energy: -126.757510 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -35.818 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -403.913125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.913125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.133448 (E_RNA) where: Base-Base interactions energy: -267.982 where: short stacking energy: -136.213 Base-Backbone interact. energy: -0.290 local terms energy: -135.861989 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -380.628418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.628418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.761134 (E_RNA) where: Base-Base interactions energy: -258.875 where: short stacking energy: -120.448 Base-Backbone interact. energy: 1.547 local terms energy: -123.433130 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -376.512433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.512433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.528934 (E_RNA) where: Base-Base interactions energy: -254.937 where: short stacking energy: -115.167 Base-Backbone interact. energy: -1.374 local terms energy: -120.218301 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -38.291 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: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -334.120904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.120904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.176912 (E_RNA) where: Base-Base interactions energy: -227.130 where: short stacking energy: -115.790 Base-Backbone interact. energy: -0.578 local terms energy: -106.468719 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -31.357 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: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -335.419742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.419742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.473991 (E_RNA) where: Base-Base interactions energy: -231.912 where: short stacking energy: -106.358 Base-Backbone interact. energy: 0.733 local terms energy: -104.295003 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -24.419 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: 410 Temperature: 1.250000 Total energy: -305.617314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.617314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.874035 (E_RNA) where: Base-Base interactions energy: -200.186 where: short stacking energy: -90.103 Base-Backbone interact. energy: -0.500 local terms energy: -105.187828 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -20.626 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: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -319.823322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.823322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.986537 (E_RNA) where: Base-Base interactions energy: -220.989 where: short stacking energy: -103.976 Base-Backbone interact. energy: -0.032 local terms energy: -98.965386 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -269.464132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.464132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.551530 (E_RNA) where: Base-Base interactions energy: -183.062 where: short stacking energy: -85.608 Base-Backbone interact. energy: 0.832 local terms energy: -87.322153 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -15.358 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: 411 Temperature: 0.900000 Total energy: -403.836309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.836309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.836309 (E_RNA) where: Base-Base interactions energy: -276.130 where: short stacking energy: -131.759 Base-Backbone interact. energy: -0.051 local terms energy: -127.654984 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 0.000 (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: 411 Temperature: 0.950000 Total energy: -400.730591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.730591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.807926 (E_RNA) where: Base-Base interactions energy: -269.143 where: short stacking energy: -131.869 Base-Backbone interact. energy: -0.212 local terms energy: -131.452920 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -39.503 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: 411 Temperature: 1.000000 Total energy: -390.452339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.452339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.509426 (E_RNA) where: Base-Base interactions energy: -263.714 where: short stacking energy: -120.710 Base-Backbone interact. energy: -0.951 local terms energy: -125.843738 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -384.613230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.613230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.661755 (E_RNA) where: Base-Base interactions energy: -251.197 where: short stacking energy: -119.617 Base-Backbone interact. energy: -0.583 local terms energy: -132.881570 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -36.980 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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -371.423269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.423269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.606740 (E_RNA) where: Base-Base interactions energy: -254.078 where: short stacking energy: -114.103 Base-Backbone interact. energy: -0.991 local terms energy: -116.537989 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -317.948844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.948844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.025697 (E_RNA) where: Base-Base interactions energy: -215.976 where: short stacking energy: -108.947 Base-Backbone interact. energy: -0.210 local terms energy: -101.839515 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -23.602 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: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -344.958633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.958633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.015605 (E_RNA) where: Base-Base interactions energy: -231.353 where: short stacking energy: -103.243 Base-Backbone interact. energy: -0.023 local terms energy: -113.639704 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -29.060 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -303.647509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.647509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.762725 (E_RNA) where: Base-Base interactions energy: -195.435 where: short stacking energy: -86.680 Base-Backbone interact. energy: 0.782 local terms energy: -109.108970 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -24.562 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: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -267.714574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.714574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.830912 (E_RNA) where: Base-Base interactions energy: -166.087 where: short stacking energy: -85.603 Base-Backbone interact. energy: 0.402 local terms energy: -102.146588 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -269.233277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.233277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.254371 (E_RNA) where: Base-Base interactions energy: -179.898 where: short stacking energy: -90.888 Base-Backbone interact. energy: -0.782 local terms energy: -88.574505 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -22.096 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: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -405.622322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.622322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.622322 (E_RNA) where: Base-Base interactions energy: -271.352 where: short stacking energy: -128.154 Base-Backbone interact. energy: -0.071 local terms energy: -134.199486 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.000 (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: 412 Temperature: 0.950000 Total energy: -404.642640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.642640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.683249 (E_RNA) where: Base-Base interactions energy: -266.291 where: short stacking energy: -131.610 Base-Backbone interact. energy: -0.702 local terms energy: -137.690369 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -40.648 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: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -392.978819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.978819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.047561 (E_RNA) where: Base-Base interactions energy: -267.490 where: short stacking energy: -120.315 Base-Backbone interact. energy: -0.238 local terms energy: -125.319248 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -35.994 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: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -368.993315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.993315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.054915 (E_RNA) where: Base-Base interactions energy: -241.323 where: short stacking energy: -121.950 Base-Backbone interact. energy: -0.163 local terms energy: -127.568938 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -37.590 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: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -383.501965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.501965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.599056 (E_RNA) where: Base-Base interactions energy: -254.779 where: short stacking energy: -130.146 Base-Backbone interact. energy: -0.081 local terms energy: -128.738964 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -334.879556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.879556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.996083 (E_RNA) where: Base-Base interactions energy: -218.538 where: short stacking energy: -99.870 Base-Backbone interact. energy: -0.207 local terms energy: -116.250569 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -314.157228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.157228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.257578 (E_RNA) where: Base-Base interactions energy: -213.860 where: short stacking energy: -104.713 Base-Backbone interact. energy: -0.286 local terms energy: -100.111810 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -27.673 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: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -313.841724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.841724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.072212 (E_RNA) where: Base-Base interactions energy: -213.630 where: short stacking energy: -102.925 Base-Backbone interact. energy: -0.244 local terms energy: -100.198119 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -279.860511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.860511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.903955 (E_RNA) where: Base-Base interactions energy: -187.180 where: short stacking energy: -93.122 Base-Backbone interact. energy: -0.605 local terms energy: -92.119521 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -23.408 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: 412 Temperature: 1.350000 Total energy: -279.321046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.321046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.507946 (E_RNA) where: Base-Base interactions energy: -190.575 where: short stacking energy: -89.903 Base-Backbone interact. energy: -0.492 local terms energy: -88.440347 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -18.878 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: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -408.518940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.518940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.571874 (E_RNA) where: Base-Base interactions energy: -274.782 where: short stacking energy: -122.271 Base-Backbone interact. energy: -0.295 local terms energy: -133.494945 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -35.862 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: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -402.426402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.426402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.693614 (E_RNA) where: Base-Base interactions energy: -266.158 where: short stacking energy: -127.714 Base-Backbone interact. energy: -1.265 local terms energy: -135.270393 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -399.052208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.052208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.162638 (E_RNA) where: Base-Base interactions energy: -272.766 where: short stacking energy: -137.201 Base-Backbone interact. energy: -0.317 local terms energy: -126.079136 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -40.650 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -388.780393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.780393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.820307 (E_RNA) where: Base-Base interactions energy: -266.856 where: short stacking energy: -116.389 Base-Backbone interact. energy: -0.404 local terms energy: -121.560346 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -33.513 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: 413 Temperature: 1.100000 Total energy: -380.816597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.816597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.860249 (E_RNA) where: Base-Base interactions energy: -258.296 where: short stacking energy: -121.900 Base-Backbone interact. energy: -0.602 local terms energy: -121.962203 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -39.142 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: 413 Temperature: 1.150000 Total energy: -355.643539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.643539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.728871 (E_RNA) where: Base-Base interactions energy: -241.153 where: short stacking energy: -120.779 Base-Backbone interact. energy: -1.129 local terms energy: -113.446505 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -32.474 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: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -317.907215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.907215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.907215 (E_RNA) where: Base-Base interactions energy: -210.710 where: short stacking energy: -98.288 Base-Backbone interact. energy: -0.240 local terms energy: -106.956767 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 0.000 (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: 413 Temperature: 1.250000 Total energy: -310.169532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.169532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.324878 (E_RNA) where: Base-Base interactions energy: -207.660 where: short stacking energy: -104.847 Base-Backbone interact. energy: -0.267 local terms energy: -102.397964 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -270.792961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.792961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.862043 (E_RNA) where: Base-Base interactions energy: -176.856 where: short stacking energy: -81.676 Base-Backbone interact. energy: -1.244 local terms energy: -92.761758 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -15.473 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: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -272.772581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.772581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.075990 (E_RNA) where: Base-Base interactions energy: -178.415 where: short stacking energy: -87.065 Base-Backbone interact. energy: 1.706 local terms energy: -96.366577 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -20.244 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: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -397.508898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.508898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.514131 (E_RNA) where: Base-Base interactions energy: -264.232 where: short stacking energy: -127.417 Base-Backbone interact. energy: -0.452 local terms energy: -132.829782 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -37.672 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: 414 Temperature: 0.950000 Total energy: -401.538336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.538336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.550222 (E_RNA) where: Base-Base interactions energy: -278.391 where: short stacking energy: -127.425 Base-Backbone interact. energy: -0.655 local terms energy: -122.504354 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -34.299 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: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -392.129176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.129176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.146620 (E_RNA) where: Base-Base interactions energy: -257.724 where: short stacking energy: -128.640 Base-Backbone interact. energy: -1.071 local terms energy: -133.352017 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -39.032 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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -405.296933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.296933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.457831 (E_RNA) where: Base-Base interactions energy: -267.849 where: short stacking energy: -127.923 Base-Backbone interact. energy: -0.496 local terms energy: -137.113441 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -39.770 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: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -361.806326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.806326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.839380 (E_RNA) where: Base-Base interactions energy: -244.240 where: short stacking energy: -124.117 Base-Backbone interact. energy: -0.004 local terms energy: -117.594916 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -33.037 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: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -352.871983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.871983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.040788 (E_RNA) where: Base-Base interactions energy: -241.173 where: short stacking energy: -110.367 Base-Backbone interact. energy: -0.239 local terms energy: -111.628554 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -32.018 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: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -306.930310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.930310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.548520 (E_RNA) where: Base-Base interactions energy: -213.817 where: short stacking energy: -100.715 Base-Backbone interact. energy: -0.021 local terms energy: -93.709807 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -324.995535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.995535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.244864 (E_RNA) where: Base-Base interactions energy: -217.926 where: short stacking energy: -113.746 Base-Backbone interact. energy: -0.687 local terms energy: -106.632261 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -278.400408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.400408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.669786 (E_RNA) where: Base-Base interactions energy: -180.667 where: short stacking energy: -81.587 Base-Backbone interact. energy: 0.390 local terms energy: -98.393203 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -15.326 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -275.481422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.481422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.547612 (E_RNA) where: Base-Base interactions energy: -170.176 where: short stacking energy: -83.363 Base-Backbone interact. energy: -0.149 local terms energy: -105.222106 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -404.989877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.989877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.044049 (E_RNA) where: Base-Base interactions energy: -269.065 where: short stacking energy: -128.094 Base-Backbone interact. energy: -0.748 local terms energy: -135.230896 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -38.275 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: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -396.291958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.291958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.357675 (E_RNA) where: Base-Base interactions energy: -272.779 where: short stacking energy: -134.830 Base-Backbone interact. energy: -0.001 local terms energy: -123.577892 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -38.813 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: 415 Temperature: 1.000000 Total energy: -389.397854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.397854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.811124 (E_RNA) where: Base-Base interactions energy: -255.083 where: short stacking energy: -126.233 Base-Backbone interact. energy: -0.895 local terms energy: -133.833518 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -37.180 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: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -387.773690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.773690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.006478 (E_RNA) where: Base-Base interactions energy: -266.709 where: short stacking energy: -122.955 Base-Backbone interact. energy: 1.106 local terms energy: -122.402914 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -364.726293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.726293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.758471 (E_RNA) where: Base-Base interactions energy: -238.246 where: short stacking energy: -119.595 Base-Backbone interact. energy: 0.048 local terms energy: -126.560162 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -341.148965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.148965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.420965 (E_RNA) where: Base-Base interactions energy: -226.663 where: short stacking energy: -105.069 Base-Backbone interact. energy: 0.105 local terms energy: -114.863232 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -330.001172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.001172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.024014 (E_RNA) where: Base-Base interactions energy: -219.506 where: short stacking energy: -102.831 Base-Backbone interact. energy: -0.311 local terms energy: -110.207469 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -30.041 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: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -276.452334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.452334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.686964 (E_RNA) where: Base-Base interactions energy: -174.621 where: short stacking energy: -80.795 Base-Backbone interact. energy: 1.453 local terms energy: -103.519103 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -291.985737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.985737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.099294 (E_RNA) where: Base-Base interactions energy: -193.846 where: short stacking energy: -93.706 Base-Backbone interact. energy: 1.330 local terms energy: -99.583177 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -19.838 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: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -254.431510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.431510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.511925 (E_RNA) where: Base-Base interactions energy: -176.639 where: short stacking energy: -81.727 Base-Backbone interact. energy: -0.817 local terms energy: -77.055858 where: bonds (distance) C4'-P energy: -9.717 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -15.433 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: 416 Temperature: 0.900000 Total energy: -403.983208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.983208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.127261 (E_RNA) where: Base-Base interactions energy: -266.126 where: short stacking energy: -133.735 Base-Backbone interact. energy: -0.721 local terms energy: -137.280875 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -39.201 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: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -398.850661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.850661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.914188 (E_RNA) where: Base-Base interactions energy: -270.150 where: short stacking energy: -134.821 Base-Backbone interact. energy: -0.016 local terms energy: -128.748455 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -34.785 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: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -392.402441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.402441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.415830 (E_RNA) where: Base-Base interactions energy: -266.191 where: short stacking energy: -131.130 Base-Backbone interact. energy: -0.033 local terms energy: -126.191943 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -37.272 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: 416 Temperature: 1.050000 Total energy: -376.248615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.248615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.400357 (E_RNA) where: Base-Base interactions energy: -248.851 where: short stacking energy: -116.910 Base-Backbone interact. energy: -0.338 local terms energy: -127.211448 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -353.795135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.795135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.929250 (E_RNA) where: Base-Base interactions energy: -231.700 where: short stacking energy: -111.917 Base-Backbone interact. energy: -0.459 local terms energy: -121.770838 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -323.464861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.464861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.581712 (E_RNA) where: Base-Base interactions energy: -223.047 where: short stacking energy: -91.045 Base-Backbone interact. energy: 0.520 local terms energy: -101.054914 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -325.465428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.465428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.718349 (E_RNA) where: Base-Base interactions energy: -214.686 where: short stacking energy: -102.651 Base-Backbone interact. energy: -0.341 local terms energy: -110.691047 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -298.027629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.027629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.070571 (E_RNA) where: Base-Base interactions energy: -207.122 where: short stacking energy: -87.780 Base-Backbone interact. energy: -0.964 local terms energy: -89.984196 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -21.058 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: 416 Temperature: 1.300000 Total energy: -259.400872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.400872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.679234 (E_RNA) where: Base-Base interactions energy: -162.776 where: short stacking energy: -72.974 Base-Backbone interact. energy: -0.172 local terms energy: -96.731243 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -11.726 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -268.252912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.252912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.552432 (E_RNA) where: Base-Base interactions energy: -186.824 where: short stacking energy: -92.720 Base-Backbone interact. energy: -0.594 local terms energy: -81.134725 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -9.287 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -26.558 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: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -402.148595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.148595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.199230 (E_RNA) where: Base-Base interactions energy: -264.450 where: short stacking energy: -125.014 Base-Backbone interact. energy: -0.671 local terms energy: -137.077634 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -39.840 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: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -403.959817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.959817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.993421 (E_RNA) where: Base-Base interactions energy: -276.722 where: short stacking energy: -135.983 Base-Backbone interact. energy: -0.041 local terms energy: -127.230869 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -34.515 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: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -391.276528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.276528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.504343 (E_RNA) where: Base-Base interactions energy: -269.613 where: short stacking energy: -132.683 Base-Backbone interact. energy: -0.109 local terms energy: -121.781910 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -388.524491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.524491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.602866 (E_RNA) where: Base-Base interactions energy: -261.248 where: short stacking energy: -132.571 Base-Backbone interact. energy: -0.083 local terms energy: -127.271825 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -354.444283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.444283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.516685 (E_RNA) where: Base-Base interactions energy: -237.747 where: short stacking energy: -111.362 Base-Backbone interact. energy: -0.036 local terms energy: -116.734059 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -30.362 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: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -336.033988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.033988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.136411 (E_RNA) where: Base-Base interactions energy: -225.268 where: short stacking energy: -113.914 Base-Backbone interact. energy: -0.566 local terms energy: -110.303040 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -26.439 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: 417 Temperature: 1.200000 Total energy: -299.815956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.815956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.937682 (E_RNA) where: Base-Base interactions energy: -207.079 where: short stacking energy: -103.524 Base-Backbone interact. energy: -0.178 local terms energy: -92.680849 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -327.998427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.998427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.031227 (E_RNA) where: Base-Base interactions energy: -220.481 where: short stacking energy: -100.321 Base-Backbone interact. energy: -0.174 local terms energy: -107.375726 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -26.284 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: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -277.780573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.780573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.505509 (E_RNA) where: Base-Base interactions energy: -189.181 where: short stacking energy: -96.484 Base-Backbone interact. energy: -0.123 local terms energy: -89.201530 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -265.946668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.946668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.019124 (E_RNA) where: Base-Base interactions energy: -176.163 where: short stacking energy: -79.323 Base-Backbone interact. energy: -0.010 local terms energy: -89.847011 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -17.979 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: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -399.211054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.211054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.328179 (E_RNA) where: Base-Base interactions energy: -275.337 where: short stacking energy: -129.609 Base-Backbone interact. energy: -0.025 local terms energy: -123.965997 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -33.196 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: 418 Temperature: 0.950000 Total energy: -410.157054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.157054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.163896 (E_RNA) where: Base-Base interactions energy: -273.413 where: short stacking energy: -123.545 Base-Backbone interact. energy: -0.223 local terms energy: -136.528108 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -40.094 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: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -387.973058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.973058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.402640 (E_RNA) where: Base-Base interactions energy: -259.973 where: short stacking energy: -127.180 Base-Backbone interact. energy: -0.478 local terms energy: -127.950743 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -375.238048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.238048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.276686 (E_RNA) where: Base-Base interactions energy: -249.295 where: short stacking energy: -117.408 Base-Backbone interact. energy: -0.589 local terms energy: -125.392551 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -355.090487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.090487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.184028 (E_RNA) where: Base-Base interactions energy: -232.562 where: short stacking energy: -98.934 Base-Backbone interact. energy: -0.344 local terms energy: -122.277651 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -29.877 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: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -330.836318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.836318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.085629 (E_RNA) where: Base-Base interactions energy: -222.401 where: short stacking energy: -97.558 Base-Backbone interact. energy: 0.001 local terms energy: -108.685895 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -24.078 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: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -330.101286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.101286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.198463 (E_RNA) where: Base-Base interactions energy: -226.909 where: short stacking energy: -100.120 Base-Backbone interact. energy: -0.261 local terms energy: -103.028003 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -26.324 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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -292.330531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.330531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.533424 (E_RNA) where: Base-Base interactions energy: -190.215 where: short stacking energy: -81.840 Base-Backbone interact. energy: -0.022 local terms energy: -102.295945 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -19.608 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: 418 Temperature: 1.300000 Total energy: -257.547780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.547780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.593389 (E_RNA) where: Base-Base interactions energy: -155.781 where: short stacking energy: -61.959 Base-Backbone interact. energy: -1.079 local terms energy: -100.733515 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -12.241 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: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -274.975131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.975131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.410126 (E_RNA) where: Base-Base interactions energy: -194.099 where: short stacking energy: -93.661 Base-Backbone interact. energy: -0.536 local terms energy: -80.775512 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -409.291215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.291215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.339114 (E_RNA) where: Base-Base interactions energy: -276.878 where: short stacking energy: -127.006 Base-Backbone interact. energy: 0.073 local terms energy: -132.534234 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -36.375 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: 419 Temperature: 0.950000 Total energy: -397.183885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.183885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.200514 (E_RNA) where: Base-Base interactions energy: -265.970 where: short stacking energy: -122.983 Base-Backbone interact. energy: -1.023 local terms energy: -130.207248 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -379.796226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.796226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.889612 (E_RNA) where: Base-Base interactions energy: -255.552 where: short stacking energy: -118.027 Base-Backbone interact. energy: -0.986 local terms energy: -123.351893 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -385.148668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.148668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.149965 (E_RNA) where: Base-Base interactions energy: -265.145 where: short stacking energy: -127.442 Base-Backbone interact. energy: -1.118 local terms energy: -118.887042 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -34.010 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: 419 Temperature: 1.100000 Total energy: -329.318943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.318943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.526432 (E_RNA) where: Base-Base interactions energy: -218.740 where: short stacking energy: -99.782 Base-Backbone interact. energy: -0.605 local terms energy: -110.181468 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -319.854764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.854764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.963784 (E_RNA) where: Base-Base interactions energy: -224.313 where: short stacking energy: -98.845 Base-Backbone interact. energy: 0.218 local terms energy: -95.869164 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -22.093 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: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -322.986423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.986423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.241193 (E_RNA) where: Base-Base interactions energy: -211.506 where: short stacking energy: -104.474 Base-Backbone interact. energy: -0.177 local terms energy: -111.557907 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -299.193926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.193926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.269106 (E_RNA) where: Base-Base interactions energy: -193.504 where: short stacking energy: -89.253 Base-Backbone interact. energy: 0.443 local terms energy: -106.208162 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -255.672086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.672086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.849416 (E_RNA) where: Base-Base interactions energy: -166.823 where: short stacking energy: -88.977 Base-Backbone interact. energy: -0.175 local terms energy: -88.851967 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -14.704 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: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -259.668369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.668369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.734629 (E_RNA) where: Base-Base interactions energy: -169.689 where: short stacking energy: -87.952 Base-Backbone interact. energy: -0.308 local terms energy: -89.737484 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -399.035062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.035062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.175858 (E_RNA) where: Base-Base interactions energy: -271.019 where: short stacking energy: -137.934 Base-Backbone interact. energy: -0.583 local terms energy: -127.574402 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -38.559 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: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -397.449241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.449241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.512155 (E_RNA) where: Base-Base interactions energy: -274.081 where: short stacking energy: -135.042 Base-Backbone interact. energy: 0.153 local terms energy: -123.584918 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -39.247 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: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -390.082720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.082720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.127820 (E_RNA) where: Base-Base interactions energy: -266.050 where: short stacking energy: -122.706 Base-Backbone interact. energy: -1.300 local terms energy: -122.777293 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -37.059 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: 420 Temperature: 1.050000 Total energy: -383.043211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.043211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.284334 (E_RNA) where: Base-Base interactions energy: -258.349 where: short stacking energy: -120.770 Base-Backbone interact. energy: 0.585 local terms energy: -125.519974 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -35.048 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: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -335.613800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.613800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.751178 (E_RNA) where: Base-Base interactions energy: -220.901 where: short stacking energy: -109.982 Base-Backbone interact. energy: 0.694 local terms energy: -115.544601 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -25.466 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -359.445498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.445498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.502406 (E_RNA) where: Base-Base interactions energy: -239.221 where: short stacking energy: -112.729 Base-Backbone interact. energy: -0.022 local terms energy: -120.259434 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -291.461564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.461564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.930681 (E_RNA) where: Base-Base interactions energy: -195.935 where: short stacking energy: -90.425 Base-Backbone interact. energy: -0.419 local terms energy: -95.576988 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -292.066222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.066222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.298851 (E_RNA) where: Base-Base interactions energy: -194.745 where: short stacking energy: -84.826 Base-Backbone interact. energy: 0.033 local terms energy: -97.586339 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -17.727 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: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -279.308443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.308443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.404116 (E_RNA) where: Base-Base interactions energy: -182.844 where: short stacking energy: -91.405 Base-Backbone interact. energy: -0.077 local terms energy: -96.483676 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -23.507 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: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -260.076229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.076229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.254716 (E_RNA) where: Base-Base interactions energy: -175.778 where: short stacking energy: -78.621 Base-Backbone interact. energy: -0.383 local terms energy: -84.092878 where: bonds (distance) C4'-P energy: -7.977 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -14.730 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: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -402.195676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.195676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.199798 (E_RNA) where: Base-Base interactions energy: -268.908 where: short stacking energy: -130.726 Base-Backbone interact. energy: -0.875 local terms energy: -132.417307 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -40.808 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: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -400.617066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.617066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.633691 (E_RNA) where: Base-Base interactions energy: -271.298 where: short stacking energy: -128.833 Base-Backbone interact. energy: -0.394 local terms energy: -128.941277 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -36.600 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: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -393.362302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.362302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.372344 (E_RNA) where: Base-Base interactions energy: -260.270 where: short stacking energy: -122.609 Base-Backbone interact. energy: -0.001 local terms energy: -133.101091 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -38.352 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: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -357.862020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.862020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.909269 (E_RNA) where: Base-Base interactions energy: -238.408 where: short stacking energy: -111.369 Base-Backbone interact. energy: -0.541 local terms energy: -118.960404 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -34.163 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: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -377.625708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.625708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.639878 (E_RNA) where: Base-Base interactions energy: -258.892 where: short stacking energy: -122.694 Base-Backbone interact. energy: -0.120 local terms energy: -118.628036 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -348.389440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.389440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.498626 (E_RNA) where: Base-Base interactions energy: -232.913 where: short stacking energy: -111.853 Base-Backbone interact. energy: -0.185 local terms energy: -115.400609 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -32.045 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: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -301.121448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.121448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.264344 (E_RNA) where: Base-Base interactions energy: -202.481 where: short stacking energy: -96.102 Base-Backbone interact. energy: -0.422 local terms energy: -98.361735 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -282.594114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.594114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.613564 (E_RNA) where: Base-Base interactions energy: -189.260 where: short stacking energy: -97.743 Base-Backbone interact. energy: -0.268 local terms energy: -93.085615 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -23.438 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: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -269.179244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.179244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.492001 (E_RNA) where: Base-Base interactions energy: -187.373 where: short stacking energy: -74.017 Base-Backbone interact. energy: -0.304 local terms energy: -81.815279 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -11.196 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -271.480001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.480001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.589962 (E_RNA) where: Base-Base interactions energy: -175.309 where: short stacking energy: -76.649 Base-Backbone interact. energy: -0.553 local terms energy: -95.727578 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -408.592457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.592457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.696886 (E_RNA) where: Base-Base interactions energy: -280.673 where: short stacking energy: -137.879 Base-Backbone interact. energy: -0.001 local terms energy: -128.023035 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -37.921 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: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -397.640183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.640183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.664409 (E_RNA) where: Base-Base interactions energy: -271.904 where: short stacking energy: -115.094 Base-Backbone interact. energy: -0.748 local terms energy: -125.012742 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -35.081 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: 422 Temperature: 1.000000 Total energy: -392.806927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.806927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.927721 (E_RNA) where: Base-Base interactions energy: -262.251 where: short stacking energy: -128.469 Base-Backbone interact. energy: -0.751 local terms energy: -129.925752 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -36.852 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: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -376.788398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.788398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.121780 (E_RNA) where: Base-Base interactions energy: -259.767 where: short stacking energy: -126.888 Base-Backbone interact. energy: -0.071 local terms energy: -117.283990 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -382.729791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.729791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.968620 (E_RNA) where: Base-Base interactions energy: -253.877 where: short stacking energy: -128.407 Base-Backbone interact. energy: 0.043 local terms energy: -129.134652 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -314.323902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.323902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.329029 (E_RNA) where: Base-Base interactions energy: -205.963 where: short stacking energy: -98.860 Base-Backbone interact. energy: -0.411 local terms energy: -107.954896 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -25.679 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: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -312.094694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.094694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.318874 (E_RNA) where: Base-Base interactions energy: -198.736 where: short stacking energy: -94.382 Base-Backbone interact. energy: -0.672 local terms energy: -112.910799 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -30.007 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: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -288.834943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.834943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.967193 (E_RNA) where: Base-Base interactions energy: -190.852 where: short stacking energy: -88.839 Base-Backbone interact. energy: -0.489 local terms energy: -97.625362 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -21.483 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: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -280.832133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.832133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.980035 (E_RNA) where: Base-Base interactions energy: -183.378 where: short stacking energy: -92.660 Base-Backbone interact. energy: -0.650 local terms energy: -96.952438 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -23.461 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: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -257.463498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.463498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.463882 (E_RNA) where: Base-Base interactions energy: -175.653 where: short stacking energy: -77.461 Base-Backbone interact. energy: -0.203 local terms energy: -81.607748 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -16.151 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: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -406.808486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.808486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.808486 (E_RNA) where: Base-Base interactions energy: -274.247 where: short stacking energy: -137.372 Base-Backbone interact. energy: 1.284 local terms energy: -133.845588 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -38.270 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: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -397.675125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.675125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.675125 (E_RNA) where: Base-Base interactions energy: -266.673 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.315 local terms energy: -130.686765 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -32.849 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: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -390.847016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.847016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.898672 (E_RNA) where: Base-Base interactions energy: -264.920 where: short stacking energy: -126.866 Base-Backbone interact. energy: -0.041 local terms energy: -125.937492 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -35.457 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: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -385.633599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.633599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.750163 (E_RNA) where: Base-Base interactions energy: -256.559 where: short stacking energy: -116.241 Base-Backbone interact. energy: -1.445 local terms energy: -127.746842 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -34.600 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: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -386.585288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.585288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.723625 (E_RNA) where: Base-Base interactions energy: -261.236 where: short stacking energy: -125.819 Base-Backbone interact. energy: -0.053 local terms energy: -125.434550 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -41.528 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: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -306.056486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.056486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.085005 (E_RNA) where: Base-Base interactions energy: -202.060 where: short stacking energy: -99.448 Base-Backbone interact. energy: -0.606 local terms energy: -103.418375 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -21.136 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: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -337.568893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.568893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.598842 (E_RNA) where: Base-Base interactions energy: -229.596 where: short stacking energy: -107.433 Base-Backbone interact. energy: -1.496 local terms energy: -106.506127 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -27.305 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: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -303.592090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.592090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.740820 (E_RNA) where: Base-Base interactions energy: -191.155 where: short stacking energy: -89.361 Base-Backbone interact. energy: -0.017 local terms energy: -112.569720 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -28.079 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: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -297.892336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.892336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.267166 (E_RNA) where: Base-Base interactions energy: -198.004 where: short stacking energy: -85.800 Base-Backbone interact. energy: -0.075 local terms energy: -100.188263 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -267.129554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.129554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.281221 (E_RNA) where: Base-Base interactions energy: -181.444 where: short stacking energy: -79.847 Base-Backbone interact. energy: -0.802 local terms energy: -85.035505 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -13.537 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: 424 Temperature: 0.900000 Total energy: -400.485462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.485462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.518736 (E_RNA) where: Base-Base interactions energy: -273.444 where: short stacking energy: -129.708 Base-Backbone interact. energy: 1.797 local terms energy: -128.871156 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -39.801 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: 424 Temperature: 0.950000 Total energy: -402.520141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.520141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.544571 (E_RNA) where: Base-Base interactions energy: -276.134 where: short stacking energy: -136.905 Base-Backbone interact. energy: -0.628 local terms energy: -125.782410 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -34.246 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: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -389.518577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.518577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.818062 (E_RNA) where: Base-Base interactions energy: -261.245 where: short stacking energy: -128.291 Base-Backbone interact. energy: 0.777 local terms energy: -129.350385 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -383.741450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.741450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.743801 (E_RNA) where: Base-Base interactions energy: -264.084 where: short stacking energy: -134.531 Base-Backbone interact. energy: -0.051 local terms energy: -119.608798 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -37.010 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: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -340.412134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.412134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.565032 (E_RNA) where: Base-Base interactions energy: -221.635 where: short stacking energy: -111.928 Base-Backbone interact. energy: -0.522 local terms energy: -118.407648 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -31.143 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -347.260964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.260964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.479319 (E_RNA) where: Base-Base interactions energy: -233.100 where: short stacking energy: -107.410 Base-Backbone interact. energy: -0.100 local terms energy: -114.280006 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -34.421 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: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -333.817459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.817459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.936597 (E_RNA) where: Base-Base interactions energy: -230.394 where: short stacking energy: -119.428 Base-Backbone interact. energy: -0.194 local terms energy: -103.348635 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -32.066 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: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -298.171686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.171686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.262079 (E_RNA) where: Base-Base interactions energy: -199.901 where: short stacking energy: -94.263 Base-Backbone interact. energy: -0.015 local terms energy: -98.346158 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -19.734 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -303.439051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.439051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.480905 (E_RNA) where: Base-Base interactions energy: -202.261 where: short stacking energy: -85.086 Base-Backbone interact. energy: -1.877 local terms energy: -99.343253 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -283.965134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.965134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.118696 (E_RNA) where: Base-Base interactions energy: -187.732 where: short stacking energy: -99.677 Base-Backbone interact. energy: -0.010 local terms energy: -96.376814 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -24.801 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: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -403.876700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.876700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.044785 (E_RNA) where: Base-Base interactions energy: -274.012 where: short stacking energy: -123.821 Base-Backbone interact. energy: -0.001 local terms energy: -130.032121 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -33.757 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: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -404.489479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.489479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.507306 (E_RNA) where: Base-Base interactions energy: -270.570 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.005 local terms energy: -133.932503 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -34.590 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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -390.455311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.455311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.514653 (E_RNA) where: Base-Base interactions energy: -259.650 where: short stacking energy: -128.240 Base-Backbone interact. energy: -1.499 local terms energy: -129.366182 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -35.022 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: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -358.339139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.339139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.346702 (E_RNA) where: Base-Base interactions energy: -244.239 where: short stacking energy: -108.608 Base-Backbone interact. energy: -0.528 local terms energy: -113.578921 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -27.899 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: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -371.282141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.282141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.445514 (E_RNA) where: Base-Base interactions energy: -259.879 where: short stacking energy: -117.692 Base-Backbone interact. energy: -0.022 local terms energy: -111.544675 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -33.823 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: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -350.362103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.362103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.366567 (E_RNA) where: Base-Base interactions energy: -231.025 where: short stacking energy: -118.517 Base-Backbone interact. energy: -0.048 local terms energy: -119.293391 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -33.692 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: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -310.672957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.672957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.672957 (E_RNA) where: Base-Base interactions energy: -209.163 where: short stacking energy: -99.999 Base-Backbone interact. energy: -0.769 local terms energy: -100.741505 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -307.004226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.004226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.357079 (E_RNA) where: Base-Base interactions energy: -207.610 where: short stacking energy: -101.509 Base-Backbone interact. energy: 0.921 local terms energy: -100.668858 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -250.052277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.052277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.090880 (E_RNA) where: Base-Base interactions energy: -163.922 where: short stacking energy: -77.417 Base-Backbone interact. energy: 0.158 local terms energy: -86.326106 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -17.765 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: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -259.557038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.557038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.077209 (E_RNA) where: Base-Base interactions energy: -163.103 where: short stacking energy: -78.447 Base-Backbone interact. energy: 2.371 local terms energy: -99.345414 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -18.751 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: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -401.921139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.921139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.924428 (E_RNA) where: Base-Base interactions energy: -272.732 where: short stacking energy: -134.500 Base-Backbone interact. energy: -0.295 local terms energy: -128.897753 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -35.145 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: 426 Temperature: 0.950000 Total energy: -396.056170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.056170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.102280 (E_RNA) where: Base-Base interactions energy: -268.646 where: short stacking energy: -121.690 Base-Backbone interact. energy: -0.135 local terms energy: -127.321081 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -33.051 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -387.985597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.985597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.985597 (E_RNA) where: Base-Base interactions energy: -259.928 where: short stacking energy: -125.760 Base-Backbone interact. energy: -0.545 local terms energy: -127.512191 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 0.000 (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: 426 Temperature: 1.050000 Total energy: -360.057739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.057739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.090959 (E_RNA) where: Base-Base interactions energy: -236.333 where: short stacking energy: -108.520 Base-Backbone interact. energy: -0.010 local terms energy: -123.747817 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -30.531 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: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -360.910662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.910662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.948533 (E_RNA) where: Base-Base interactions energy: -239.686 where: short stacking energy: -117.383 Base-Backbone interact. energy: -0.699 local terms energy: -120.563798 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -33.676 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: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -324.142297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.142297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.204617 (E_RNA) where: Base-Base interactions energy: -218.101 where: short stacking energy: -105.038 Base-Backbone interact. energy: -0.158 local terms energy: -105.945699 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -308.943526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.943526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.951330 (E_RNA) where: Base-Base interactions energy: -203.992 where: short stacking energy: -93.099 Base-Backbone interact. energy: -0.624 local terms energy: -104.336070 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -27.335 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: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -310.740994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.740994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.922082 (E_RNA) where: Base-Base interactions energy: -202.381 where: short stacking energy: -92.237 Base-Backbone interact. energy: -0.229 local terms energy: -108.311873 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -26.928 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: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -267.761007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.761007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.073270 (E_RNA) where: Base-Base interactions energy: -169.463 where: short stacking energy: -72.829 Base-Backbone interact. energy: 0.372 local terms energy: -98.981450 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -232.482801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.482801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.666297 (E_RNA) where: Base-Base interactions energy: -147.692 where: short stacking energy: -67.725 Base-Backbone interact. energy: -0.458 local terms energy: -84.515966 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -8.560 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: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -406.450388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.450388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.594181 (E_RNA) where: Base-Base interactions energy: -279.902 where: short stacking energy: -134.522 Base-Backbone interact. energy: -0.617 local terms energy: -126.074654 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -38.607 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: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -399.811605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.811605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.914828 (E_RNA) where: Base-Base interactions energy: -271.118 where: short stacking energy: -125.219 Base-Backbone interact. energy: -0.284 local terms energy: -128.512636 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -37.855 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: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -402.174091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.174091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.187681 (E_RNA) where: Base-Base interactions energy: -275.229 where: short stacking energy: -126.148 Base-Backbone interact. energy: -0.367 local terms energy: -126.591463 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -31.556 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -373.232665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.232665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.387824 (E_RNA) where: Base-Base interactions energy: -254.718 where: short stacking energy: -112.511 Base-Backbone interact. energy: -0.856 local terms energy: -117.814058 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -366.625621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.625621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.625621 (E_RNA) where: Base-Base interactions energy: -242.205 where: short stacking energy: -114.370 Base-Backbone interact. energy: -0.361 local terms energy: -124.060084 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 0.000 (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: 427 Temperature: 1.150000 Total energy: -323.714695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.714695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.972623 (E_RNA) where: Base-Base interactions energy: -209.657 where: short stacking energy: -91.258 Base-Backbone interact. energy: -0.305 local terms energy: -114.010766 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -325.681681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.681681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.801830 (E_RNA) where: Base-Base interactions energy: -218.500 where: short stacking energy: -108.910 Base-Backbone interact. energy: -0.761 local terms energy: -106.540524 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -29.327 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -316.882880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.882880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.959963 (E_RNA) where: Base-Base interactions energy: -215.358 where: short stacking energy: -96.631 Base-Backbone interact. energy: -0.111 local terms energy: -101.491051 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -26.284 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: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -262.020677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.020677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.051885 (E_RNA) where: Base-Base interactions energy: -183.238 where: short stacking energy: -80.412 Base-Backbone interact. energy: -0.241 local terms energy: -78.573546 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -9.036 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -14.078 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: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -241.800603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.800603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.970183 (E_RNA) where: Base-Base interactions energy: -148.624 where: short stacking energy: -66.433 Base-Backbone interact. energy: 0.150 local terms energy: -93.495482 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -13.874 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: 428 Temperature: 0.900000 Total energy: -411.077432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.077432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.115311 (E_RNA) where: Base-Base interactions energy: -275.759 where: short stacking energy: -135.023 Base-Backbone interact. energy: -0.211 local terms energy: -135.145434 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -397.658687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.658687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.658687 (E_RNA) where: Base-Base interactions energy: -265.954 where: short stacking energy: -126.402 Base-Backbone interact. energy: -0.976 local terms energy: -130.728449 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -392.483384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.483384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.498619 (E_RNA) where: Base-Base interactions energy: -273.291 where: short stacking energy: -113.174 Base-Backbone interact. energy: -0.309 local terms energy: -118.898586 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -29.478 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: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -341.602605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.602605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.677109 (E_RNA) where: Base-Base interactions energy: -222.801 where: short stacking energy: -104.655 Base-Backbone interact. energy: -0.701 local terms energy: -118.174598 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -28.592 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: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -369.143189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.143189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.204731 (E_RNA) where: Base-Base interactions energy: -247.347 where: short stacking energy: -126.499 Base-Backbone interact. energy: -0.597 local terms energy: -121.260758 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -34.592 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: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -326.202682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.202682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.449405 (E_RNA) where: Base-Base interactions energy: -217.075 where: short stacking energy: -99.110 Base-Backbone interact. energy: -0.974 local terms energy: -108.400519 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -25.824 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: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -326.124127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.124127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.537106 (E_RNA) where: Base-Base interactions energy: -209.676 where: short stacking energy: -107.047 Base-Backbone interact. energy: -0.493 local terms energy: -116.368765 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -311.713565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.713565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.824912 (E_RNA) where: Base-Base interactions energy: -205.857 where: short stacking energy: -94.003 Base-Backbone interact. energy: -0.130 local terms energy: -105.837982 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -240.701932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.701932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.974689 (E_RNA) where: Base-Base interactions energy: -161.956 where: short stacking energy: -72.651 Base-Backbone interact. energy: 0.315 local terms energy: -79.333880 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -12.432 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -266.313360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.313360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.389961 (E_RNA) where: Base-Base interactions energy: -167.163 where: short stacking energy: -85.734 Base-Backbone interact. energy: -0.251 local terms energy: -98.975332 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -20.577 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: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -403.459616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.459616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.490303 (E_RNA) where: Base-Base interactions energy: -275.662 where: short stacking energy: -135.452 Base-Backbone interact. energy: -0.221 local terms energy: -127.607468 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -37.817 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: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -396.816385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.816385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.970940 (E_RNA) where: Base-Base interactions energy: -276.632 where: short stacking energy: -121.550 Base-Backbone interact. energy: -0.085 local terms energy: -120.254155 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -367.626901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.626901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.729064 (E_RNA) where: Base-Base interactions energy: -241.041 where: short stacking energy: -128.606 Base-Backbone interact. energy: -0.035 local terms energy: -126.652777 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -34.068 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: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -356.526904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.526904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.681798 (E_RNA) where: Base-Base interactions energy: -227.016 where: short stacking energy: -109.738 Base-Backbone interact. energy: -0.331 local terms energy: -129.334412 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -34.074 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -356.399872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.399872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.528328 (E_RNA) where: Base-Base interactions energy: -241.577 where: short stacking energy: -119.294 Base-Backbone interact. energy: -0.130 local terms energy: -114.821670 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -32.834 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: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -343.754852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.754852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.773570 (E_RNA) where: Base-Base interactions energy: -219.693 where: short stacking energy: -111.303 Base-Backbone interact. energy: -0.299 local terms energy: -123.781588 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -29.888 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: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -308.712185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.712185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.713639 (E_RNA) where: Base-Base interactions energy: -217.590 where: short stacking energy: -101.260 Base-Backbone interact. energy: -0.146 local terms energy: -90.977304 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -21.651 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: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -317.266937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.266937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.266937 (E_RNA) where: Base-Base interactions energy: -216.656 where: short stacking energy: -98.539 Base-Backbone interact. energy: 0.361 local terms energy: -100.972434 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: -0.000 (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: 429 Temperature: 1.300000 Total energy: -275.226968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.226968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.306634 (E_RNA) where: Base-Base interactions energy: -175.954 where: short stacking energy: -78.945 Base-Backbone interact. energy: -2.789 local terms energy: -96.563927 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -18.120 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: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -258.540320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.540320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.745458 (E_RNA) where: Base-Base interactions energy: -165.478 where: short stacking energy: -85.678 Base-Backbone interact. energy: 0.038 local terms energy: -93.305506 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -412.370204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.370204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.552703 (E_RNA) where: Base-Base interactions energy: -280.451 where: short stacking energy: -139.500 Base-Backbone interact. energy: -0.000 local terms energy: -132.101441 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -409.756065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.756065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.763482 (E_RNA) where: Base-Base interactions energy: -280.199 where: short stacking energy: -125.120 Base-Backbone interact. energy: 0.299 local terms energy: -129.863785 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -31.664 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: 430 Temperature: 1.000000 Total energy: -401.948648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.948648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.006713 (E_RNA) where: Base-Base interactions energy: -269.105 where: short stacking energy: -125.967 Base-Backbone interact. energy: 0.657 local terms energy: -133.557894 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -374.767596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.767596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.805509 (E_RNA) where: Base-Base interactions energy: -255.473 where: short stacking energy: -115.671 Base-Backbone interact. energy: -0.479 local terms energy: -118.853572 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -31.700 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: 430 Temperature: 1.100000 Total energy: -363.467863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.467863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.551941 (E_RNA) where: Base-Base interactions energy: -242.903 where: short stacking energy: -113.327 Base-Backbone interact. energy: 2.592 local terms energy: -123.241234 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -33.107 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: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -366.934080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.934080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.934080 (E_RNA) where: Base-Base interactions energy: -247.003 where: short stacking energy: -112.705 Base-Backbone interact. energy: 0.593 local terms energy: -120.524872 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -35.069 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: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -304.639986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.639986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.682229 (E_RNA) where: Base-Base interactions energy: -200.134 where: short stacking energy: -87.078 Base-Backbone interact. energy: -0.950 local terms energy: -103.598059 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -21.653 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: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -285.541860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.541860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.706069 (E_RNA) where: Base-Base interactions energy: -196.515 where: short stacking energy: -88.842 Base-Backbone interact. energy: -0.338 local terms energy: -88.852673 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -268.514608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.514608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.681230 (E_RNA) where: Base-Base interactions energy: -173.078 where: short stacking energy: -86.732 Base-Backbone interact. energy: -1.584 local terms energy: -94.018399 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -261.202474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.202474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.406221 (E_RNA) where: Base-Base interactions energy: -176.576 where: short stacking energy: -82.249 Base-Backbone interact. energy: -0.360 local terms energy: -84.470001 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -408.523608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.523608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.660346 (E_RNA) where: Base-Base interactions energy: -274.784 where: short stacking energy: -137.245 Base-Backbone interact. energy: -0.178 local terms energy: -133.698323 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -39.662 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: 431 Temperature: 0.950000 Total energy: -408.158751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.158751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.160756 (E_RNA) where: Base-Base interactions energy: -280.333 where: short stacking energy: -127.147 Base-Backbone interact. energy: -0.164 local terms energy: -127.664052 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -30.719 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: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -390.688978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.688978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.688978 (E_RNA) where: Base-Base interactions energy: -266.098 where: short stacking energy: -114.779 Base-Backbone interact. energy: -0.059 local terms energy: -124.532006 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -34.678 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: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -389.031791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.031791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.226791 (E_RNA) where: Base-Base interactions energy: -264.842 where: short stacking energy: -129.734 Base-Backbone interact. energy: -0.006 local terms energy: -124.378794 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -36.100 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: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -375.324919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.324919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.469817 (E_RNA) where: Base-Base interactions energy: -252.749 where: short stacking energy: -116.834 Base-Backbone interact. energy: -0.070 local terms energy: -122.650531 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -36.331 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: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -359.519214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.519214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.616327 (E_RNA) where: Base-Base interactions energy: -242.359 where: short stacking energy: -116.247 Base-Backbone interact. energy: -0.199 local terms energy: -117.058970 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -32.385 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: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -294.036069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.036069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.307514 (E_RNA) where: Base-Base interactions energy: -181.463 where: short stacking energy: -97.446 Base-Backbone interact. energy: -0.927 local terms energy: -111.917264 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -276.213178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.213178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.309239 (E_RNA) where: Base-Base interactions energy: -180.484 where: short stacking energy: -85.458 Base-Backbone interact. energy: -0.852 local terms energy: -94.972923 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -23.234 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: 431 Temperature: 1.300000 Total energy: -260.762493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.762493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.930453 (E_RNA) where: Base-Base interactions energy: -168.387 where: short stacking energy: -79.750 Base-Backbone interact. energy: -0.638 local terms energy: -91.905912 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -18.337 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: 431 Temperature: 1.350000 Total energy: -249.222756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.222756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.682182 (E_RNA) where: Base-Base interactions energy: -161.477 where: short stacking energy: -81.674 Base-Backbone interact. energy: 0.539 local terms energy: -88.743686 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -10.005 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -404.596338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.596338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.613898 (E_RNA) where: Base-Base interactions energy: -270.545 where: short stacking energy: -131.202 Base-Backbone interact. energy: -0.142 local terms energy: -133.926362 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -37.810 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: 432 Temperature: 0.950000 Total energy: -398.329317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.329317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.500562 (E_RNA) where: Base-Base interactions energy: -275.259 where: short stacking energy: -114.752 Base-Backbone interact. energy: 1.154 local terms energy: -124.395384 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -393.921707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.921707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.921707 (E_RNA) where: Base-Base interactions energy: -267.857 where: short stacking energy: -132.427 Base-Backbone interact. energy: -0.043 local terms energy: -126.021160 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -38.400 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: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -380.591637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.591637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.591637 (E_RNA) where: Base-Base interactions energy: -257.920 where: short stacking energy: -126.672 Base-Backbone interact. energy: -0.053 local terms energy: -122.617730 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.000 (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: 432 Temperature: 1.100000 Total energy: -376.621675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.621675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.782009 (E_RNA) where: Base-Base interactions energy: -252.435 where: short stacking energy: -122.497 Base-Backbone interact. energy: -0.002 local terms energy: -124.344768 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -36.825 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: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -343.809936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.809936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.922935 (E_RNA) where: Base-Base interactions energy: -232.029 where: short stacking energy: -112.692 Base-Backbone interact. energy: -0.073 local terms energy: -111.820727 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -30.871 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -299.711863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.711863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.093877 (E_RNA) where: Base-Base interactions energy: -202.788 where: short stacking energy: -99.740 Base-Backbone interact. energy: -0.357 local terms energy: -96.949053 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -293.579415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.579415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.653825 (E_RNA) where: Base-Base interactions energy: -201.887 where: short stacking energy: -93.837 Base-Backbone interact. energy: -1.407 local terms energy: -90.359607 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -18.471 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: 432 Temperature: 1.300000 Total energy: -272.584737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.584737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.681124 (E_RNA) where: Base-Base interactions energy: -179.240 where: short stacking energy: -83.581 Base-Backbone interact. energy: -0.312 local terms energy: -93.129892 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -13.904 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: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -267.463568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.463568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.602492 (E_RNA) where: Base-Base interactions energy: -171.955 where: short stacking energy: -80.157 Base-Backbone interact. energy: -0.392 local terms energy: -95.255639 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -18.668 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: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -411.312794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.312794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.503354 (E_RNA) where: Base-Base interactions energy: -270.968 where: short stacking energy: -130.990 Base-Backbone interact. energy: -0.069 local terms energy: -140.465681 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -40.923 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: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -404.800730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.800730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.955116 (E_RNA) where: Base-Base interactions energy: -273.719 where: short stacking energy: -138.859 Base-Backbone interact. energy: -0.827 local terms energy: -130.408534 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -35.905 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: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -373.724703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.724703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.760748 (E_RNA) where: Base-Base interactions energy: -257.270 where: short stacking energy: -119.499 Base-Backbone interact. energy: -0.730 local terms energy: -115.760039 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -358.693157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.693157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.958345 (E_RNA) where: Base-Base interactions energy: -237.588 where: short stacking energy: -116.373 Base-Backbone interact. energy: -0.604 local terms energy: -120.766120 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -374.106459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.106459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.199477 (E_RNA) where: Base-Base interactions energy: -252.314 where: short stacking energy: -109.963 Base-Backbone interact. energy: -1.167 local terms energy: -120.719223 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -345.915724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.915724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.952421 (E_RNA) where: Base-Base interactions energy: -227.375 where: short stacking energy: -105.579 Base-Backbone interact. energy: -0.151 local terms energy: -118.426540 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -34.820 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: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -283.399056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.399056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.494963 (E_RNA) where: Base-Base interactions energy: -184.271 where: short stacking energy: -85.410 Base-Backbone interact. energy: -0.359 local terms energy: -98.865623 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -27.184 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: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -299.378490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.378490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.444791 (E_RNA) where: Base-Base interactions energy: -202.922 where: short stacking energy: -94.631 Base-Backbone interact. energy: -0.597 local terms energy: -95.925986 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -25.376 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: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -303.987077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.987077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.152652 (E_RNA) where: Base-Base interactions energy: -196.224 where: short stacking energy: -98.130 Base-Backbone interact. energy: -0.045 local terms energy: -107.883656 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -268.539426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.539426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.655000 (E_RNA) where: Base-Base interactions energy: -173.533 where: short stacking energy: -87.964 Base-Backbone interact. energy: -0.435 local terms energy: -94.686929 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -20.210 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: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -403.420290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.420290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.580800 (E_RNA) where: Base-Base interactions energy: -269.373 where: short stacking energy: -139.169 Base-Backbone interact. energy: -0.078 local terms energy: -134.129793 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -394.837219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.837219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.902703 (E_RNA) where: Base-Base interactions energy: -262.136 where: short stacking energy: -133.353 Base-Backbone interact. energy: -0.242 local terms energy: -132.524697 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -39.976 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: 434 Temperature: 1.000000 Total energy: -368.824909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.824909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.869088 (E_RNA) where: Base-Base interactions energy: -241.862 where: short stacking energy: -113.822 Base-Backbone interact. energy: -2.767 local terms energy: -124.240184 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -29.500 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: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -370.499235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.499235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.549299 (E_RNA) where: Base-Base interactions energy: -243.553 where: short stacking energy: -129.463 Base-Backbone interact. energy: -0.019 local terms energy: -126.977150 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -35.575 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: 434 Temperature: 1.100000 Total energy: -368.536985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.536985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.578025 (E_RNA) where: Base-Base interactions energy: -248.394 where: short stacking energy: -122.499 Base-Backbone interact. energy: 0.543 local terms energy: -120.726904 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -34.070 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: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -339.972644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.972644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.072372 (E_RNA) where: Base-Base interactions energy: -221.817 where: short stacking energy: -97.209 Base-Backbone interact. energy: -1.103 local terms energy: -117.152361 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -27.608 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: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -288.536683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.536683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.025903 (E_RNA) where: Base-Base interactions energy: -177.770 where: short stacking energy: -82.716 Base-Backbone interact. energy: -0.087 local terms energy: -111.168480 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -296.527058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.527058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.594948 (E_RNA) where: Base-Base interactions energy: -192.784 where: short stacking energy: -100.147 Base-Backbone interact. energy: -0.505 local terms energy: -103.306479 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -26.009 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: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -289.507226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.507226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.525450 (E_RNA) where: Base-Base interactions energy: -198.365 where: short stacking energy: -82.760 Base-Backbone interact. energy: -0.173 local terms energy: -90.987524 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -13.688 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: 434 Temperature: 1.350000 Total energy: -276.012140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.012140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.395175 (E_RNA) where: Base-Base interactions energy: -175.534 where: short stacking energy: -87.816 Base-Backbone interact. energy: -0.353 local terms energy: -100.508270 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -400.587472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.587472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.737933 (E_RNA) where: Base-Base interactions energy: -269.167 where: short stacking energy: -122.029 Base-Backbone interact. energy: 0.029 local terms energy: -131.599818 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -34.409 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: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -398.631835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.631835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.651470 (E_RNA) where: Base-Base interactions energy: -265.292 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.921 local terms energy: -132.439080 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -37.724 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: 435 Temperature: 1.000000 Total energy: -380.509105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.509105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.509180 (E_RNA) where: Base-Base interactions energy: -256.850 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.527 local terms energy: -123.131849 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 0.000 (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: 435 Temperature: 1.050000 Total energy: -391.904664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.904664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.292095 (E_RNA) where: Base-Base interactions energy: -265.634 where: short stacking energy: -131.207 Base-Backbone interact. energy: -0.321 local terms energy: -126.337209 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -349.891291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.891291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.911210 (E_RNA) where: Base-Base interactions energy: -236.214 where: short stacking energy: -108.868 Base-Backbone interact. energy: -0.592 local terms energy: -113.105384 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -31.896 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: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -277.381186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.381186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.381186 (E_RNA) where: Base-Base interactions energy: -171.448 where: short stacking energy: -77.401 Base-Backbone interact. energy: -0.119 local terms energy: -105.813828 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -18.547 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: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -308.361610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.361610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.566838 (E_RNA) where: Base-Base interactions energy: -203.597 where: short stacking energy: -106.699 Base-Backbone interact. energy: -0.146 local terms energy: -104.823609 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -28.459 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: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -283.011123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.011123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.155703 (E_RNA) where: Base-Base interactions energy: -183.925 where: short stacking energy: -77.536 Base-Backbone interact. energy: -0.180 local terms energy: -99.050721 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -16.910 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: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -253.763357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.763357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.884114 (E_RNA) where: Base-Base interactions energy: -164.804 where: short stacking energy: -77.061 Base-Backbone interact. energy: -2.292 local terms energy: -86.788676 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -12.511 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -266.213819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.213819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.261857 (E_RNA) where: Base-Base interactions energy: -162.983 where: short stacking energy: -75.436 Base-Backbone interact. energy: -0.091 local terms energy: -103.188267 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -23.214 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: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -408.528658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.528658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.618037 (E_RNA) where: Base-Base interactions energy: -282.783 where: short stacking energy: -127.677 Base-Backbone interact. energy: -1.078 local terms energy: -124.756780 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -32.108 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: 436 Temperature: 0.950000 Total energy: -395.932137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.932137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.948597 (E_RNA) where: Base-Base interactions energy: -269.616 where: short stacking energy: -131.125 Base-Backbone interact. energy: -1.388 local terms energy: -124.944702 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -38.312 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: 436 Temperature: 1.000000 Total energy: -392.194320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.194320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.532466 (E_RNA) where: Base-Base interactions energy: -267.038 where: short stacking energy: -134.287 Base-Backbone interact. energy: -0.001 local terms energy: -125.493168 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -362.245093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.245093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.381828 (E_RNA) where: Base-Base interactions energy: -245.174 where: short stacking energy: -110.045 Base-Backbone interact. energy: -0.748 local terms energy: -116.459278 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -33.126 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -332.662973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.662973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.872381 (E_RNA) where: Base-Base interactions energy: -214.660 where: short stacking energy: -104.114 Base-Backbone interact. energy: -1.123 local terms energy: -117.090043 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -27.791 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: 436 Temperature: 1.150000 Total energy: -336.036902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.036902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.058614 (E_RNA) where: Base-Base interactions energy: -226.158 where: short stacking energy: -111.305 Base-Backbone interact. energy: -0.728 local terms energy: -109.171752 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -28.663 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: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -321.014626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.014626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.096001 (E_RNA) where: Base-Base interactions energy: -209.766 where: short stacking energy: -96.878 Base-Backbone interact. energy: -0.026 local terms energy: -111.303294 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -311.711904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.711904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.101694 (E_RNA) where: Base-Base interactions energy: -198.913 where: short stacking energy: -97.550 Base-Backbone interact. energy: -0.063 local terms energy: -113.125169 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -30.808 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: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -279.147619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.147619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.267297 (E_RNA) where: Base-Base interactions energy: -183.844 where: short stacking energy: -83.972 Base-Backbone interact. energy: -0.200 local terms energy: -95.223283 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -25.410 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: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -249.498064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.498064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.733444 (E_RNA) where: Base-Base interactions energy: -157.887 where: short stacking energy: -84.497 Base-Backbone interact. energy: -1.205 local terms energy: -90.642071 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -411.474829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.474829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.524413 (E_RNA) where: Base-Base interactions energy: -276.909 where: short stacking energy: -137.863 Base-Backbone interact. energy: -2.006 local terms energy: -132.609199 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -41.781 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: 437 Temperature: 0.950000 Total energy: -399.907687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.907687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.940730 (E_RNA) where: Base-Base interactions energy: -274.775 where: short stacking energy: -131.445 Base-Backbone interact. energy: -0.000 local terms energy: -125.165519 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -38.573 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: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -393.169150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.169150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.174027 (E_RNA) where: Base-Base interactions energy: -265.427 where: short stacking energy: -126.286 Base-Backbone interact. energy: -1.441 local terms energy: -126.306013 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -38.932 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: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -381.235040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.235040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.476159 (E_RNA) where: Base-Base interactions energy: -255.211 where: short stacking energy: -110.800 Base-Backbone interact. energy: -0.446 local terms energy: -125.819083 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -31.744 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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -351.395675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.395675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.405569 (E_RNA) where: Base-Base interactions energy: -236.917 where: short stacking energy: -114.571 Base-Backbone interact. energy: -0.319 local terms energy: -114.169584 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -29.247 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: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -362.804233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.804233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.855704 (E_RNA) where: Base-Base interactions energy: -245.787 where: short stacking energy: -122.870 Base-Backbone interact. energy: -0.034 local terms energy: -117.034651 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -35.165 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: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -294.616930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.616930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.729055 (E_RNA) where: Base-Base interactions energy: -185.911 where: short stacking energy: -92.353 Base-Backbone interact. energy: -0.089 local terms energy: -108.728584 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -21.848 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: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -285.490533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.490533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.543948 (E_RNA) where: Base-Base interactions energy: -176.363 where: short stacking energy: -77.837 Base-Backbone interact. energy: -0.200 local terms energy: -108.981143 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -16.115 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: 437 Temperature: 1.300000 Total energy: -292.285295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.285295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.625670 (E_RNA) where: Base-Base interactions energy: -200.318 where: short stacking energy: -94.395 Base-Backbone interact. energy: -0.135 local terms energy: -92.172937 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -19.584 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: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -260.614096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.614096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.780407 (E_RNA) where: Base-Base interactions energy: -164.957 where: short stacking energy: -80.706 Base-Backbone interact. energy: -0.078 local terms energy: -95.745358 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -21.367 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: 438 Temperature: 0.900000 Total energy: -401.791444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.791444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.791444 (E_RNA) where: Base-Base interactions energy: -266.576 where: short stacking energy: -135.794 Base-Backbone interact. energy: -0.668 local terms energy: -134.548042 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.000 (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: 438 Temperature: 0.950000 Total energy: -399.775079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.775079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.775079 (E_RNA) where: Base-Base interactions energy: -262.916 where: short stacking energy: -132.210 Base-Backbone interact. energy: -0.196 local terms energy: -136.663337 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: -0.000 (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: 438 Temperature: 1.000000 Total energy: -390.433253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.433253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.555813 (E_RNA) where: Base-Base interactions energy: -265.845 where: short stacking energy: -124.871 Base-Backbone interact. energy: -0.156 local terms energy: -124.554448 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -373.982703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.982703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.992207 (E_RNA) where: Base-Base interactions energy: -250.665 where: short stacking energy: -115.691 Base-Backbone interact. energy: -0.542 local terms energy: -122.784954 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -31.361 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: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -363.773483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.773483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.922391 (E_RNA) where: Base-Base interactions energy: -244.073 where: short stacking energy: -116.330 Base-Backbone interact. energy: -0.530 local terms energy: -119.318728 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -34.427 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: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -356.808913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.808913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.891018 (E_RNA) where: Base-Base interactions energy: -241.005 where: short stacking energy: -110.478 Base-Backbone interact. energy: -0.010 local terms energy: -115.875705 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -28.899 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: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -298.275549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.275549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.399304 (E_RNA) where: Base-Base interactions energy: -198.827 where: short stacking energy: -85.496 Base-Backbone interact. energy: -0.408 local terms energy: -99.164494 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -295.499000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.499000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.819430 (E_RNA) where: Base-Base interactions energy: -193.712 where: short stacking energy: -86.884 Base-Backbone interact. energy: 0.803 local terms energy: -102.909752 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -21.003 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -284.456009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.456009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.673731 (E_RNA) where: Base-Base interactions energy: -194.151 where: short stacking energy: -86.113 Base-Backbone interact. energy: -0.192 local terms energy: -90.330067 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -265.161394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.161394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.233743 (E_RNA) where: Base-Base interactions energy: -164.587 where: short stacking energy: -82.209 Base-Backbone interact. energy: -1.112 local terms energy: -99.534598 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -24.163 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: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -406.542053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.542053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.575548 (E_RNA) where: Base-Base interactions energy: -269.801 where: short stacking energy: -124.371 Base-Backbone interact. energy: -0.733 local terms energy: -136.041187 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -33.448 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: 439 Temperature: 0.950000 Total energy: -399.995016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.995016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.054828 (E_RNA) where: Base-Base interactions energy: -262.057 where: short stacking energy: -130.707 Base-Backbone interact. energy: -0.519 local terms energy: -137.478083 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -40.597 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: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -393.633955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.633955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.669128 (E_RNA) where: Base-Base interactions energy: -260.023 where: short stacking energy: -121.836 Base-Backbone interact. energy: -0.011 local terms energy: -133.634521 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -34.725 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: 439 Temperature: 1.050000 Total energy: -375.209295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.209295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.481768 (E_RNA) where: Base-Base interactions energy: -251.815 where: short stacking energy: -123.605 Base-Backbone interact. energy: -0.253 local terms energy: -123.413656 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -368.800607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.800607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.851943 (E_RNA) where: Base-Base interactions energy: -243.446 where: short stacking energy: -116.931 Base-Backbone interact. energy: -1.084 local terms energy: -124.322419 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -372.673543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.673543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.818321 (E_RNA) where: Base-Base interactions energy: -253.438 where: short stacking energy: -114.937 Base-Backbone interact. energy: -0.909 local terms energy: -118.470943 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -327.051923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.051923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.086383 (E_RNA) where: Base-Base interactions energy: -216.517 where: short stacking energy: -112.273 Base-Backbone interact. energy: -0.609 local terms energy: -109.959680 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -33.199 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: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -295.834077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.834077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.958583 (E_RNA) where: Base-Base interactions energy: -187.175 where: short stacking energy: -90.775 Base-Backbone interact. energy: -0.821 local terms energy: -107.962780 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -274.981791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.981791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.256341 (E_RNA) where: Base-Base interactions energy: -175.450 where: short stacking energy: -80.387 Base-Backbone interact. energy: -0.584 local terms energy: -99.222101 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -20.616 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: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -250.073047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.073047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.202626 (E_RNA) where: Base-Base interactions energy: -157.082 where: short stacking energy: -70.704 Base-Backbone interact. energy: -0.008 local terms energy: -93.112905 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -12.035 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -400.956680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.956680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.004572 (E_RNA) where: Base-Base interactions energy: -257.831 where: short stacking energy: -121.242 Base-Backbone interact. energy: -0.097 local terms energy: -143.077419 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -37.005 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: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -399.592120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.592120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.802973 (E_RNA) where: Base-Base interactions energy: -263.418 where: short stacking energy: -119.011 Base-Backbone interact. energy: -0.612 local terms energy: -135.773457 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -36.959 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: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -399.904215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.904215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.931046 (E_RNA) where: Base-Base interactions energy: -269.623 where: short stacking energy: -126.975 Base-Backbone interact. energy: -0.433 local terms energy: -129.874733 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -37.606 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: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -382.010602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.010602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.060547 (E_RNA) where: Base-Base interactions energy: -257.437 where: short stacking energy: -120.894 Base-Backbone interact. energy: -0.497 local terms energy: -124.126750 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -36.068 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: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -364.564654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.564654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.830404 (E_RNA) where: Base-Base interactions energy: -238.467 where: short stacking energy: -115.225 Base-Backbone interact. energy: -1.102 local terms energy: -125.261392 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -376.166477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.166477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.404706 (E_RNA) where: Base-Base interactions energy: -246.877 where: short stacking energy: -124.494 Base-Backbone interact. energy: -0.088 local terms energy: -129.439969 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -316.268733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.268733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.196035 (E_RNA) where: Base-Base interactions energy: -210.865 where: short stacking energy: -101.606 Base-Backbone interact. energy: -0.178 local terms energy: -106.152795 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -311.486079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.486079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.509741 (E_RNA) where: Base-Base interactions energy: -205.829 where: short stacking energy: -87.465 Base-Backbone interact. energy: 0.433 local terms energy: -106.113498 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -274.130521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.130521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.374068 (E_RNA) where: Base-Base interactions energy: -176.687 where: short stacking energy: -80.389 Base-Backbone interact. energy: -0.576 local terms energy: -97.110271 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -17.609 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: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -268.471447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.471447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.533893 (E_RNA) where: Base-Base interactions energy: -175.410 where: short stacking energy: -86.660 Base-Backbone interact. energy: 2.535 local terms energy: -95.659733 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -22.664 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: 441 Temperature: 0.900000 Total energy: -402.576900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.576900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.579285 (E_RNA) where: Base-Base interactions energy: -273.257 where: short stacking energy: -130.711 Base-Backbone interact. energy: -0.100 local terms energy: -129.222018 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -36.145 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: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -384.751114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.751114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.937992 (E_RNA) where: Base-Base interactions energy: -256.972 where: short stacking energy: -132.171 Base-Backbone interact. energy: -0.805 local terms energy: -127.160479 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -398.741442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.741442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.929935 (E_RNA) where: Base-Base interactions energy: -268.808 where: short stacking energy: -118.998 Base-Backbone interact. energy: -0.122 local terms energy: -129.999552 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -363.692972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.692972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.033548 (E_RNA) where: Base-Base interactions energy: -258.480 where: short stacking energy: -116.858 Base-Backbone interact. energy: 0.571 local terms energy: -106.124482 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -352.623536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.623536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.770253 (E_RNA) where: Base-Base interactions energy: -239.602 where: short stacking energy: -112.054 Base-Backbone interact. energy: -1.388 local terms energy: -111.779968 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -369.107465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.107465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.518441 (E_RNA) where: Base-Base interactions energy: -255.583 where: short stacking energy: -116.286 Base-Backbone interact. energy: -0.097 local terms energy: -113.838835 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -327.921103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.921103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.003005 (E_RNA) where: Base-Base interactions energy: -218.574 where: short stacking energy: -98.270 Base-Backbone interact. energy: -0.585 local terms energy: -108.844002 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -27.746 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: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -268.935225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.935225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.967575 (E_RNA) where: Base-Base interactions energy: -166.674 where: short stacking energy: -78.295 Base-Backbone interact. energy: -0.710 local terms energy: -101.582813 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -25.432 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: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -295.138927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.138927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.216326 (E_RNA) where: Base-Base interactions energy: -196.626 where: short stacking energy: -93.738 Base-Backbone interact. energy: -0.047 local terms energy: -98.543414 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -25.641 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: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -257.513060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.513060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.848894 (E_RNA) where: Base-Base interactions energy: -160.249 where: short stacking energy: -78.841 Base-Backbone interact. energy: -0.503 local terms energy: -97.096718 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -16.942 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -399.771347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.771347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.808964 (E_RNA) where: Base-Base interactions energy: -268.775 where: short stacking energy: -134.235 Base-Backbone interact. energy: -0.528 local terms energy: -130.505811 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -38.054 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: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -390.052818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.052818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.119786 (E_RNA) where: Base-Base interactions energy: -262.835 where: short stacking energy: -122.900 Base-Backbone interact. energy: -0.216 local terms energy: -127.068404 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -389.881956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.881956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.964672 (E_RNA) where: Base-Base interactions energy: -260.917 where: short stacking energy: -125.329 Base-Backbone interact. energy: -0.135 local terms energy: -128.912516 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -387.734176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.734176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.772105 (E_RNA) where: Base-Base interactions energy: -257.456 where: short stacking energy: -121.867 Base-Backbone interact. energy: -0.018 local terms energy: -130.297749 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -36.309 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: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -333.052899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.052899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.099178 (E_RNA) where: Base-Base interactions energy: -218.385 where: short stacking energy: -106.649 Base-Backbone interact. energy: -0.204 local terms energy: -114.510702 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -26.544 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: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -344.841831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.841831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.907695 (E_RNA) where: Base-Base interactions energy: -225.662 where: short stacking energy: -102.782 Base-Backbone interact. energy: -0.421 local terms energy: -118.825335 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -33.971 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: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -264.997804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.997804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.163025 (E_RNA) where: Base-Base interactions energy: -168.328 where: short stacking energy: -84.282 Base-Backbone interact. energy: 0.526 local terms energy: -97.361595 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -333.047349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.047349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.303431 (E_RNA) where: Base-Base interactions energy: -221.129 where: short stacking energy: -100.412 Base-Backbone interact. energy: -0.356 local terms energy: -111.818907 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -21.239 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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -281.205576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.205576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.261357 (E_RNA) where: Base-Base interactions energy: -189.539 where: short stacking energy: -94.298 Base-Backbone interact. energy: -0.099 local terms energy: -91.623782 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -22.243 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: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -292.681496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.681496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.929435 (E_RNA) where: Base-Base interactions energy: -196.663 where: short stacking energy: -98.806 Base-Backbone interact. energy: -0.252 local terms energy: -96.014364 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -408.917718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.917718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.946114 (E_RNA) where: Base-Base interactions energy: -275.090 where: short stacking energy: -136.550 Base-Backbone interact. energy: -1.540 local terms energy: -132.316821 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -40.444 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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -391.423872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.423872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.541981 (E_RNA) where: Base-Base interactions energy: -256.857 where: short stacking energy: -123.032 Base-Backbone interact. energy: -1.030 local terms energy: -133.654958 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -36.531 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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -371.891694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.891694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.897630 (E_RNA) where: Base-Base interactions energy: -242.691 where: short stacking energy: -121.378 Base-Backbone interact. energy: -0.042 local terms energy: -129.164850 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -36.531 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: 443 Temperature: 1.050000 Total energy: -377.154799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.154799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.241028 (E_RNA) where: Base-Base interactions energy: -248.693 where: short stacking energy: -110.479 Base-Backbone interact. energy: -1.067 local terms energy: -127.481981 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -360.861754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.861754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.224397 (E_RNA) where: Base-Base interactions energy: -244.888 where: short stacking energy: -118.320 Base-Backbone interact. energy: 0.602 local terms energy: -116.938878 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -307.387850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.387850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.537748 (E_RNA) where: Base-Base interactions energy: -203.367 where: short stacking energy: -91.870 Base-Backbone interact. energy: -1.225 local terms energy: -102.945481 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -306.782698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.782698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.929643 (E_RNA) where: Base-Base interactions energy: -197.471 where: short stacking energy: -99.671 Base-Backbone interact. energy: -0.041 local terms energy: -109.418339 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -24.526 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: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -303.528356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.528356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.615186 (E_RNA) where: Base-Base interactions energy: -202.974 where: short stacking energy: -87.743 Base-Backbone interact. energy: -0.230 local terms energy: -100.411149 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -21.854 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: 443 Temperature: 1.300000 Total energy: -289.113971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.113971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.145179 (E_RNA) where: Base-Base interactions energy: -193.320 where: short stacking energy: -91.117 Base-Backbone interact. energy: -0.751 local terms energy: -95.074056 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -19.374 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: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -274.971053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.971053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.984790 (E_RNA) where: Base-Base interactions energy: -190.824 where: short stacking energy: -99.837 Base-Backbone interact. energy: 0.188 local terms energy: -84.348441 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -18.343 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: 444 Temperature: 0.900000 Total energy: -400.020011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.020011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.020011 (E_RNA) where: Base-Base interactions energy: -271.669 where: short stacking energy: -133.707 Base-Backbone interact. energy: 1.771 local terms energy: -130.122703 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -37.797 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: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -378.490423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.490423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.623951 (E_RNA) where: Base-Base interactions energy: -252.107 where: short stacking energy: -118.282 Base-Backbone interact. energy: -0.311 local terms energy: -126.205688 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -372.742757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.742757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.752741 (E_RNA) where: Base-Base interactions energy: -245.831 where: short stacking energy: -128.799 Base-Backbone interact. energy: -0.571 local terms energy: -126.350689 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -37.756 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: 444 Temperature: 1.050000 Total energy: -371.460987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.460987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.468371 (E_RNA) where: Base-Base interactions energy: -248.120 where: short stacking energy: -109.997 Base-Backbone interact. energy: -0.332 local terms energy: -123.017063 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -34.582 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: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -361.467613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.467613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.495959 (E_RNA) where: Base-Base interactions energy: -239.774 where: short stacking energy: -113.217 Base-Backbone interact. energy: -0.296 local terms energy: -121.426416 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -33.857 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: 444 Temperature: 1.150000 Total energy: -341.740780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.740780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.758536 (E_RNA) where: Base-Base interactions energy: -229.883 where: short stacking energy: -107.540 Base-Backbone interact. energy: -0.159 local terms energy: -111.716238 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -30.208 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: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -305.288820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.288820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.496522 (E_RNA) where: Base-Base interactions energy: -200.120 where: short stacking energy: -94.705 Base-Backbone interact. energy: -0.159 local terms energy: -105.217219 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -286.249179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.249179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.278647 (E_RNA) where: Base-Base interactions energy: -177.214 where: short stacking energy: -85.790 Base-Backbone interact. energy: -0.371 local terms energy: -108.693095 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -20.705 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: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -260.504633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.504633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.639333 (E_RNA) where: Base-Base interactions energy: -160.046 where: short stacking energy: -72.667 Base-Backbone interact. energy: -0.453 local terms energy: -100.140389 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -17.132 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -258.737190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.737190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.818366 (E_RNA) where: Base-Base interactions energy: -164.914 where: short stacking energy: -81.801 Base-Backbone interact. energy: -0.577 local terms energy: -93.327389 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -17.459 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: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -405.548406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.548406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.655725 (E_RNA) where: Base-Base interactions energy: -276.009 where: short stacking energy: -140.773 Base-Backbone interact. energy: -0.007 local terms energy: -129.640151 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -36.887 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: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -399.719340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.719340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.798945 (E_RNA) where: Base-Base interactions energy: -266.007 where: short stacking energy: -131.743 Base-Backbone interact. energy: -0.005 local terms energy: -133.786469 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -387.261116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.261116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.286479 (E_RNA) where: Base-Base interactions energy: -259.398 where: short stacking energy: -120.968 Base-Backbone interact. energy: -0.481 local terms energy: -127.407585 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -32.558 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: 445 Temperature: 1.050000 Total energy: -387.058246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.058246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.099464 (E_RNA) where: Base-Base interactions energy: -261.212 where: short stacking energy: -123.354 Base-Backbone interact. energy: -1.206 local terms energy: -124.681529 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -37.475 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: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -357.014774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.014774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.045888 (E_RNA) where: Base-Base interactions energy: -236.261 where: short stacking energy: -112.494 Base-Backbone interact. energy: -0.104 local terms energy: -120.680595 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -309.148827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.148827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.243124 (E_RNA) where: Base-Base interactions energy: -212.321 where: short stacking energy: -97.288 Base-Backbone interact. energy: -1.157 local terms energy: -95.764712 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -357.964187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.964187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.305576 (E_RNA) where: Base-Base interactions energy: -243.602 where: short stacking energy: -108.374 Base-Backbone interact. energy: 0.254 local terms energy: -114.956965 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -292.880044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.880044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.929063 (E_RNA) where: Base-Base interactions energy: -188.138 where: short stacking energy: -92.077 Base-Backbone interact. energy: -0.333 local terms energy: -104.457745 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -21.234 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: 445 Temperature: 1.300000 Total energy: -292.606820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.606820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.620727 (E_RNA) where: Base-Base interactions energy: -188.696 where: short stacking energy: -100.879 Base-Backbone interact. energy: -0.267 local terms energy: -103.657223 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -25.384 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: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -256.746529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.746529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.816785 (E_RNA) where: Base-Base interactions energy: -166.979 where: short stacking energy: -75.652 Base-Backbone interact. energy: -0.445 local terms energy: -89.392547 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -16.197 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: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -408.552052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.552052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.560334 (E_RNA) where: Base-Base interactions energy: -271.351 where: short stacking energy: -127.389 Base-Backbone interact. energy: 0.082 local terms energy: -137.290936 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -37.564 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: 446 Temperature: 0.950000 Total energy: -390.202375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.202375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.455457 (E_RNA) where: Base-Base interactions energy: -258.930 where: short stacking energy: -119.281 Base-Backbone interact. energy: -0.557 local terms energy: -130.968391 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -395.495949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.495949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.495949 (E_RNA) where: Base-Base interactions energy: -268.633 where: short stacking energy: -122.541 Base-Backbone interact. energy: -0.241 local terms energy: -126.621468 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 0.000 (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: 446 Temperature: 1.050000 Total energy: -388.040092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.040092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.059747 (E_RNA) where: Base-Base interactions energy: -265.246 where: short stacking energy: -123.873 Base-Backbone interact. energy: -0.001 local terms energy: -122.812832 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -35.953 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: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -374.491854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.491854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.520264 (E_RNA) where: Base-Base interactions energy: -252.363 where: short stacking energy: -123.278 Base-Backbone interact. energy: -0.004 local terms energy: -122.153003 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -345.318147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.318147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.458090 (E_RNA) where: Base-Base interactions energy: -232.690 where: short stacking energy: -112.135 Base-Backbone interact. energy: -0.015 local terms energy: -112.752935 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -30.263 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: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -313.916880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.916880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.973540 (E_RNA) where: Base-Base interactions energy: -200.834 where: short stacking energy: -96.752 Base-Backbone interact. energy: -0.529 local terms energy: -112.610168 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -28.973 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: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -272.685627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.685627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.162526 (E_RNA) where: Base-Base interactions energy: -180.762 where: short stacking energy: -91.412 Base-Backbone interact. energy: -0.625 local terms energy: -91.775291 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -296.443928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.443928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.506926 (E_RNA) where: Base-Base interactions energy: -206.562 where: short stacking energy: -94.747 Base-Backbone interact. energy: -0.189 local terms energy: -89.755259 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -265.941568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.941568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.205411 (E_RNA) where: Base-Base interactions energy: -171.685 where: short stacking energy: -74.227 Base-Backbone interact. energy: -1.348 local terms energy: -93.172331 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -19.118 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: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -402.903395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.903395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.075056 (E_RNA) where: Base-Base interactions energy: -271.275 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.797 local terms energy: -131.002858 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -35.036 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: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -401.584320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.584320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.586146 (E_RNA) where: Base-Base interactions energy: -262.994 where: short stacking energy: -130.944 Base-Backbone interact. energy: -0.124 local terms energy: -138.468192 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -39.678 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: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -390.639110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.639110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.675191 (E_RNA) where: Base-Base interactions energy: -262.751 where: short stacking energy: -117.205 Base-Backbone interact. energy: -0.429 local terms energy: -127.495480 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -370.358178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.358178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.483678 (E_RNA) where: Base-Base interactions energy: -247.869 where: short stacking energy: -120.470 Base-Backbone interact. energy: -0.756 local terms energy: -121.858605 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -35.587 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: 447 Temperature: 1.100000 Total energy: -377.489724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.489724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.641793 (E_RNA) where: Base-Base interactions energy: -261.225 where: short stacking energy: -128.230 Base-Backbone interact. energy: -0.208 local terms energy: -116.208580 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -333.020666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.020666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.020666 (E_RNA) where: Base-Base interactions energy: -224.888 where: short stacking energy: -101.990 Base-Backbone interact. energy: 0.498 local terms energy: -108.630449 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: -0.000 (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: 447 Temperature: 1.200000 Total energy: -319.462060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.462060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.481534 (E_RNA) where: Base-Base interactions energy: -215.157 where: short stacking energy: -91.483 Base-Backbone interact. energy: -0.403 local terms energy: -103.921392 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -21.528 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: 447 Temperature: 1.250000 Total energy: -326.473010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.473010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.667527 (E_RNA) where: Base-Base interactions energy: -214.840 where: short stacking energy: -97.946 Base-Backbone interact. energy: 0.087 local terms energy: -111.914464 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -28.366 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: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -282.919119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.919119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.185639 (E_RNA) where: Base-Base interactions energy: -183.719 where: short stacking energy: -94.180 Base-Backbone interact. energy: -0.454 local terms energy: -99.012454 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -273.353421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.353421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.549220 (E_RNA) where: Base-Base interactions energy: -172.456 where: short stacking energy: -81.028 Base-Backbone interact. energy: -0.437 local terms energy: -100.656245 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -19.988 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: 448 Temperature: 0.900000 Total energy: -400.637229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.637229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.638067 (E_RNA) where: Base-Base interactions energy: -269.599 where: short stacking energy: -132.740 Base-Backbone interact. energy: -1.042 local terms energy: -129.997061 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -39.489 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: 448 Temperature: 0.950000 Total energy: -407.052736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.052736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.070893 (E_RNA) where: Base-Base interactions energy: -270.925 where: short stacking energy: -132.479 Base-Backbone interact. energy: -0.700 local terms energy: -135.445599 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -388.688889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.688889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.777202 (E_RNA) where: Base-Base interactions energy: -257.145 where: short stacking energy: -121.067 Base-Backbone interact. energy: -0.291 local terms energy: -131.340797 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -38.858 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: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -367.685222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.685222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.265180 (E_RNA) where: Base-Base interactions energy: -244.743 where: short stacking energy: -111.644 Base-Backbone interact. energy: -0.556 local terms energy: -122.966163 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -361.007600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.007600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.033055 (E_RNA) where: Base-Base interactions energy: -237.335 where: short stacking energy: -112.688 Base-Backbone interact. energy: -1.535 local terms energy: -122.162203 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -31.784 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: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -360.016551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.016551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.029805 (E_RNA) where: Base-Base interactions energy: -242.986 where: short stacking energy: -116.437 Base-Backbone interact. energy: -0.626 local terms energy: -116.418538 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -35.840 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: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -304.813846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.813846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.862173 (E_RNA) where: Base-Base interactions energy: -209.365 where: short stacking energy: -100.071 Base-Backbone interact. energy: -0.281 local terms energy: -95.216874 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -23.439 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -303.054662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.054662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.214147 (E_RNA) where: Base-Base interactions energy: -187.320 where: short stacking energy: -93.744 Base-Backbone interact. energy: -0.147 local terms energy: -115.747542 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -24.900 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: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -297.271278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.271278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.306599 (E_RNA) where: Base-Base interactions energy: -200.853 where: short stacking energy: -90.183 Base-Backbone interact. energy: -0.066 local terms energy: -96.387331 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -23.357 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: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -248.737874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.737874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.964967 (E_RNA) where: Base-Base interactions energy: -171.851 where: short stacking energy: -87.886 Base-Backbone interact. energy: -0.388 local terms energy: -76.725421 where: bonds (distance) C4'-P energy: -10.507 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -391.091438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.091438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.167762 (E_RNA) where: Base-Base interactions energy: -262.370 where: short stacking energy: -129.299 Base-Backbone interact. energy: -1.025 local terms energy: -127.773387 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -34.570 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: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -403.226164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.226164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.297204 (E_RNA) where: Base-Base interactions energy: -269.823 where: short stacking energy: -132.796 Base-Backbone interact. energy: -0.242 local terms energy: -133.232543 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -33.321 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: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -395.585152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.585152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.641576 (E_RNA) where: Base-Base interactions energy: -263.733 where: short stacking energy: -127.583 Base-Backbone interact. energy: -0.683 local terms energy: -131.225609 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -37.776 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: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -380.742324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.742324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.768120 (E_RNA) where: Base-Base interactions energy: -254.047 where: short stacking energy: -128.003 Base-Backbone interact. energy: -0.945 local terms energy: -125.776566 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -36.644 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: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -332.811718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.811718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.860332 (E_RNA) where: Base-Base interactions energy: -225.722 where: short stacking energy: -117.224 Base-Backbone interact. energy: -0.410 local terms energy: -106.728724 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -31.763 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: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -348.283493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.283493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.372204 (E_RNA) where: Base-Base interactions energy: -231.534 where: short stacking energy: -109.334 Base-Backbone interact. energy: -0.321 local terms energy: -116.517211 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -31.915 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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -283.617066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.617066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.705469 (E_RNA) where: Base-Base interactions energy: -185.622 where: short stacking energy: -84.032 Base-Backbone interact. energy: -0.533 local terms energy: -97.550998 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -16.425 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: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -321.135743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.135743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.441016 (E_RNA) where: Base-Base interactions energy: -214.752 where: short stacking energy: -99.153 Base-Backbone interact. energy: 0.463 local terms energy: -107.152129 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -308.445936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.445936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.478606 (E_RNA) where: Base-Base interactions energy: -206.290 where: short stacking energy: -98.637 Base-Backbone interact. energy: -0.118 local terms energy: -102.071343 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -25.398 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: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -246.241335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.241335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.629321 (E_RNA) where: Base-Base interactions energy: -156.366 where: short stacking energy: -80.578 Base-Backbone interact. energy: 0.575 local terms energy: -90.838372 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -17.931 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: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -411.064909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.064909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.097692 (E_RNA) where: Base-Base interactions energy: -275.937 where: short stacking energy: -133.004 Base-Backbone interact. energy: -0.006 local terms energy: -135.154016 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -35.946 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: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -388.383871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.383871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.426371 (E_RNA) where: Base-Base interactions energy: -256.437 where: short stacking energy: -122.118 Base-Backbone interact. energy: -0.004 local terms energy: -131.985024 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -39.105 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: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -390.808079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.808079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.839680 (E_RNA) where: Base-Base interactions energy: -273.569 where: short stacking energy: -135.165 Base-Backbone interact. energy: -0.002 local terms energy: -117.268698 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -356.737433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.737433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.022718 (E_RNA) where: Base-Base interactions energy: -239.476 where: short stacking energy: -113.507 Base-Backbone interact. energy: -0.145 local terms energy: -117.401329 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -322.795439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.795439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.877569 (E_RNA) where: Base-Base interactions energy: -205.524 where: short stacking energy: -96.319 Base-Backbone interact. energy: 0.219 local terms energy: -117.571954 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -22.484 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: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -315.061227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.061227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.160812 (E_RNA) where: Base-Base interactions energy: -210.756 where: short stacking energy: -98.914 Base-Backbone interact. energy: -1.233 local terms energy: -103.171854 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -26.305 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: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -317.452271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.452271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.452271 (E_RNA) where: Base-Base interactions energy: -211.529 where: short stacking energy: -97.676 Base-Backbone interact. energy: 1.510 local terms energy: -107.433281 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: -0.000 (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: 450 Temperature: 1.250000 Total energy: -305.067183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.067183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.067183 (E_RNA) where: Base-Base interactions energy: -188.428 where: short stacking energy: -98.355 Base-Backbone interact. energy: -1.204 local terms energy: -115.434604 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 0.000 (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: 450 Temperature: 1.300000 Total energy: -286.307538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.307538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.413353 (E_RNA) where: Base-Base interactions energy: -202.964 where: short stacking energy: -92.329 Base-Backbone interact. energy: -0.240 local terms energy: -83.208696 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -7.235 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -24.218 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: 450 Temperature: 1.350000 Total energy: -258.568689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.568689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.684493 (E_RNA) where: Base-Base interactions energy: -165.039 where: short stacking energy: -73.439 Base-Backbone interact. energy: 0.054 local terms energy: -93.699265 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -12.756 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: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -414.712474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.712474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.799593 (E_RNA) where: Base-Base interactions energy: -280.439 where: short stacking energy: -136.384 Base-Backbone interact. energy: -0.217 local terms energy: -134.143163 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -398.653936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.653936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.786414 (E_RNA) where: Base-Base interactions energy: -270.613 where: short stacking energy: -115.739 Base-Backbone interact. energy: -0.386 local terms energy: -127.786583 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -34.974 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: 451 Temperature: 1.000000 Total energy: -379.713490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.713490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.725542 (E_RNA) where: Base-Base interactions energy: -249.746 where: short stacking energy: -113.497 Base-Backbone interact. energy: -0.497 local terms energy: -129.482873 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -34.573 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: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -342.578256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.578256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.657939 (E_RNA) where: Base-Base interactions energy: -223.874 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.211 local terms energy: -118.572448 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -32.153 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: 451 Temperature: 1.100000 Total energy: -343.774811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.774811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.908038 (E_RNA) where: Base-Base interactions energy: -230.236 where: short stacking energy: -107.310 Base-Backbone interact. energy: 0.603 local terms energy: -114.275167 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -29.034 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: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -309.519740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.519740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.593786 (E_RNA) where: Base-Base interactions energy: -206.746 where: short stacking energy: -104.558 Base-Backbone interact. energy: -0.337 local terms energy: -102.510868 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -20.412 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -324.313435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.313435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.455695 (E_RNA) where: Base-Base interactions energy: -215.203 where: short stacking energy: -105.537 Base-Backbone interact. energy: -0.930 local terms energy: -108.322679 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -290.899711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.899711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.972824 (E_RNA) where: Base-Base interactions energy: -194.316 where: short stacking energy: -98.397 Base-Backbone interact. energy: -2.447 local terms energy: -94.209320 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -20.227 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: 451 Temperature: 1.300000 Total energy: -271.211053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.211053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.219004 (E_RNA) where: Base-Base interactions energy: -174.123 where: short stacking energy: -83.133 Base-Backbone interact. energy: -0.080 local terms energy: -97.016594 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -251.150453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.150453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.213675 (E_RNA) where: Base-Base interactions energy: -172.379 where: short stacking energy: -88.126 Base-Backbone interact. energy: -0.314 local terms energy: -78.520186 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -16.036 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: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -396.017646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.017646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.025052 (E_RNA) where: Base-Base interactions energy: -261.657 where: short stacking energy: -123.859 Base-Backbone interact. energy: -0.909 local terms energy: -133.458872 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -37.233 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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -395.289685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.289685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.435482 (E_RNA) where: Base-Base interactions energy: -268.348 where: short stacking energy: -132.658 Base-Backbone interact. energy: -0.555 local terms energy: -126.532463 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -385.636118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.636118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.681137 (E_RNA) where: Base-Base interactions energy: -267.010 where: short stacking energy: -127.158 Base-Backbone interact. energy: -0.234 local terms energy: -118.436917 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -38.762 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: 452 Temperature: 1.050000 Total energy: -361.371701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.371701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.490113 (E_RNA) where: Base-Base interactions energy: -247.609 where: short stacking energy: -117.060 Base-Backbone interact. energy: -0.115 local terms energy: -113.766043 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -32.991 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: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -354.371681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.371681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.401845 (E_RNA) where: Base-Base interactions energy: -233.688 where: short stacking energy: -118.696 Base-Backbone interact. energy: -0.006 local terms energy: -120.707857 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -31.909 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: 452 Temperature: 1.150000 Total energy: -345.965458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.965458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.984063 (E_RNA) where: Base-Base interactions energy: -239.294 where: short stacking energy: -116.761 Base-Backbone interact. energy: -0.429 local terms energy: -106.260558 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -348.618437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.618437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.675889 (E_RNA) where: Base-Base interactions energy: -232.560 where: short stacking energy: -103.895 Base-Backbone interact. energy: -0.701 local terms energy: -115.414736 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -33.606 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: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -284.052871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.052871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.191551 (E_RNA) where: Base-Base interactions energy: -189.403 where: short stacking energy: -88.464 Base-Backbone interact. energy: -1.345 local terms energy: -93.443423 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -17.930 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: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -306.951482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.951482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.961602 (E_RNA) where: Base-Base interactions energy: -197.129 where: short stacking energy: -98.285 Base-Backbone interact. energy: -1.305 local terms energy: -108.527894 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -26.842 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: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -262.811138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.811138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.834633 (E_RNA) where: Base-Base interactions energy: -182.615 where: short stacking energy: -88.269 Base-Backbone interact. energy: -0.141 local terms energy: -80.078366 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -398.297516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.297516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.359408 (E_RNA) where: Base-Base interactions energy: -270.874 where: short stacking energy: -114.956 Base-Backbone interact. energy: -0.226 local terms energy: -127.258802 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -359.637559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.637559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.975742 (E_RNA) where: Base-Base interactions energy: -238.741 where: short stacking energy: -121.673 Base-Backbone interact. energy: -1.618 local terms energy: -119.616598 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -383.994701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.994701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.994701 (E_RNA) where: Base-Base interactions energy: -255.811 where: short stacking energy: -117.010 Base-Backbone interact. energy: -0.656 local terms energy: -127.528163 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 0.000 (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: -399.064759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.064759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.098733 (E_RNA) where: Base-Base interactions energy: -276.223 where: short stacking energy: -129.891 Base-Backbone interact. energy: -0.959 local terms energy: -121.916844 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -38.813 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: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -366.304101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.304101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.433845 (E_RNA) where: Base-Base interactions energy: -239.919 where: short stacking energy: -119.486 Base-Backbone interact. energy: -0.001 local terms energy: -126.514038 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -35.325 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: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -340.447647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.447647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.447647 (E_RNA) where: Base-Base interactions energy: -226.370 where: short stacking energy: -102.762 Base-Backbone interact. energy: -0.173 local terms energy: -113.904622 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: -0.000 (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: 453 Temperature: 1.200000 Total energy: -329.111981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.111981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.228076 (E_RNA) where: Base-Base interactions energy: -213.991 where: short stacking energy: -102.459 Base-Backbone interact. energy: -0.018 local terms energy: -115.219386 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -31.454 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: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -318.513494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.513494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.697722 (E_RNA) where: Base-Base interactions energy: -210.127 where: short stacking energy: -99.101 Base-Backbone interact. energy: -0.650 local terms energy: -107.920698 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -24.975 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: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -269.307103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.307103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.317237 (E_RNA) where: Base-Base interactions energy: -170.654 where: short stacking energy: -71.510 Base-Backbone interact. energy: -0.782 local terms energy: -97.881722 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -16.715 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: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -277.734499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.734499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.943759 (E_RNA) where: Base-Base interactions energy: -181.287 where: short stacking energy: -88.569 Base-Backbone interact. energy: -1.020 local terms energy: -95.636656 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -389.374239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.374239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.381589 (E_RNA) where: Base-Base interactions energy: -262.028 where: short stacking energy: -124.009 Base-Backbone interact. energy: -0.520 local terms energy: -126.833196 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -28.163 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -405.319381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.319381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.379204 (E_RNA) where: Base-Base interactions energy: -277.092 where: short stacking energy: -126.856 Base-Backbone interact. energy: -0.047 local terms energy: -128.239913 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -36.707 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: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -399.465043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.465043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.480270 (E_RNA) where: Base-Base interactions energy: -281.067 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.089 local terms energy: -118.324268 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -34.861 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: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -377.016258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.016258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.120689 (E_RNA) where: Base-Base interactions energy: -257.652 where: short stacking energy: -121.397 Base-Backbone interact. energy: -0.596 local terms energy: -118.873005 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -358.931226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.931226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.976199 (E_RNA) where: Base-Base interactions energy: -239.959 where: short stacking energy: -109.831 Base-Backbone interact. energy: -0.680 local terms energy: -118.337225 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -31.022 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: 454 Temperature: 1.150000 Total energy: -342.421147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.421147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.593219 (E_RNA) where: Base-Base interactions energy: -229.674 where: short stacking energy: -111.702 Base-Backbone interact. energy: -0.814 local terms energy: -112.105535 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -29.603 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: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -334.240232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.240232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.525289 (E_RNA) where: Base-Base interactions energy: -225.952 where: short stacking energy: -109.035 Base-Backbone interact. energy: -0.091 local terms energy: -108.482435 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -28.581 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: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -301.540996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.540996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.807826 (E_RNA) where: Base-Base interactions energy: -214.008 where: short stacking energy: -95.487 Base-Backbone interact. energy: -0.200 local terms energy: -87.600216 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -268.978777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.978777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.041250 (E_RNA) where: Base-Base interactions energy: -175.171 where: short stacking energy: -86.881 Base-Backbone interact. energy: -2.529 local terms energy: -91.340617 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -18.053 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: 454 Temperature: 1.350000 Total energy: -265.326452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.326452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.346758 (E_RNA) where: Base-Base interactions energy: -183.392 where: short stacking energy: -80.923 Base-Backbone interact. energy: 1.300 local terms energy: -83.254788 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -13.563 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: 455 Temperature: 0.900000 Total energy: -395.803882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.803882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.814122 (E_RNA) where: Base-Base interactions energy: -259.010 where: short stacking energy: -130.218 Base-Backbone interact. energy: -0.576 local terms energy: -136.228777 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -37.851 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: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -395.058138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.058138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.149827 (E_RNA) where: Base-Base interactions energy: -265.402 where: short stacking energy: -123.349 Base-Backbone interact. energy: -0.038 local terms energy: -129.709306 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -35.555 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: 455 Temperature: 1.000000 Total energy: -391.449047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.449047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.452126 (E_RNA) where: Base-Base interactions energy: -267.545 where: short stacking energy: -122.131 Base-Backbone interact. energy: -0.109 local terms energy: -123.798101 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -36.354 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: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -360.243823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.243823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.350472 (E_RNA) where: Base-Base interactions energy: -238.188 where: short stacking energy: -114.182 Base-Backbone interact. energy: -0.529 local terms energy: -121.633360 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -31.963 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: 455 Temperature: 1.100000 Total energy: -335.812229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.812229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.878434 (E_RNA) where: Base-Base interactions energy: -231.857 where: short stacking energy: -101.287 Base-Backbone interact. energy: -0.262 local terms energy: -103.759819 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -26.225 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: 455 Temperature: 1.150000 Total energy: -358.834854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.834854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.030576 (E_RNA) where: Base-Base interactions energy: -252.439 where: short stacking energy: -118.960 Base-Backbone interact. energy: -0.087 local terms energy: -106.503748 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -331.008837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.008837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.179803 (E_RNA) where: Base-Base interactions energy: -217.498 where: short stacking energy: -100.109 Base-Backbone interact. energy: -1.441 local terms energy: -112.239908 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -305.742419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.742419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.074030 (E_RNA) where: Base-Base interactions energy: -207.231 where: short stacking energy: -101.271 Base-Backbone interact. energy: 1.690 local terms energy: -100.532666 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -29.759 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: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -261.816719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.816719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.998980 (E_RNA) where: Base-Base interactions energy: -167.210 where: short stacking energy: -82.355 Base-Backbone interact. energy: 0.348 local terms energy: -95.137638 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -17.647 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: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -268.011351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.011351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.037102 (E_RNA) where: Base-Base interactions energy: -173.136 where: short stacking energy: -73.192 Base-Backbone interact. energy: -0.067 local terms energy: -94.834474 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -12.315 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -19.488 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: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -407.400389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.400389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.522016 (E_RNA) where: Base-Base interactions energy: -280.757 where: short stacking energy: -130.524 Base-Backbone interact. energy: -0.576 local terms energy: -126.189179 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -405.923755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.923755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.988670 (E_RNA) where: Base-Base interactions energy: -276.152 where: short stacking energy: -132.848 Base-Backbone interact. energy: -0.007 local terms energy: -129.830031 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -402.086346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.086346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.212964 (E_RNA) where: Base-Base interactions energy: -265.327 where: short stacking energy: -129.218 Base-Backbone interact. energy: -1.930 local terms energy: -134.956485 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -384.172077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.172077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.418137 (E_RNA) where: Base-Base interactions energy: -256.979 where: short stacking energy: -117.041 Base-Backbone interact. energy: -0.349 local terms energy: -127.090214 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -365.691909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.691909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.764365 (E_RNA) where: Base-Base interactions energy: -246.848 where: short stacking energy: -123.959 Base-Backbone interact. energy: 1.091 local terms energy: -120.007283 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -34.702 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: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -318.055835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.055835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.055835 (E_RNA) where: Base-Base interactions energy: -220.911 where: short stacking energy: -95.286 Base-Backbone interact. energy: -0.128 local terms energy: -97.017398 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.000 (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: 456 Temperature: 1.200000 Total energy: -318.083902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.083902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.390117 (E_RNA) where: Base-Base interactions energy: -210.725 where: short stacking energy: -90.578 Base-Backbone interact. energy: -0.165 local terms energy: -107.500276 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -23.483 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: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -309.379124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.379124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.621795 (E_RNA) where: Base-Base interactions energy: -204.246 where: short stacking energy: -86.435 Base-Backbone interact. energy: -0.337 local terms energy: -105.039133 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -27.165 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: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -295.846743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.846743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.903143 (E_RNA) where: Base-Base interactions energy: -194.885 where: short stacking energy: -85.846 Base-Backbone interact. energy: 0.532 local terms energy: -101.549644 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -20.146 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: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -254.844492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.844492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.112185 (E_RNA) where: Base-Base interactions energy: -162.059 where: short stacking energy: -81.839 Base-Backbone interact. energy: -0.452 local terms energy: -92.600925 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -14.856 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -401.349736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.349736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.571297 (E_RNA) where: Base-Base interactions energy: -277.147 where: short stacking energy: -126.847 Base-Backbone interact. energy: -0.020 local terms energy: -124.404869 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -34.143 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: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -399.219333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.219333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.335023 (E_RNA) where: Base-Base interactions energy: -269.651 where: short stacking energy: -129.921 Base-Backbone interact. energy: -0.010 local terms energy: -129.673783 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -34.887 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: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -388.723418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.723418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.723592 (E_RNA) where: Base-Base interactions energy: -269.671 where: short stacking energy: -118.700 Base-Backbone interact. energy: -1.453 local terms energy: -117.599440 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.000 (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: 457 Temperature: 1.050000 Total energy: -331.200246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.200246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.232440 (E_RNA) where: Base-Base interactions energy: -224.962 where: short stacking energy: -108.384 Base-Backbone interact. energy: -0.252 local terms energy: -106.018321 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -26.697 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: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -364.526472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.526472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.551946 (E_RNA) where: Base-Base interactions energy: -245.031 where: short stacking energy: -104.679 Base-Backbone interact. energy: -0.186 local terms energy: -119.335570 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -31.374 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: 457 Temperature: 1.150000 Total energy: -317.916408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.916408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.918096 (E_RNA) where: Base-Base interactions energy: -214.470 where: short stacking energy: -106.899 Base-Backbone interact. energy: -0.525 local terms energy: -102.923456 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -28.158 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: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -330.469658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.469658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.783454 (E_RNA) where: Base-Base interactions energy: -215.456 where: short stacking energy: -105.794 Base-Backbone interact. energy: 3.431 local terms energy: -118.758495 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -28.670 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: 457 Temperature: 1.250000 Total energy: -302.674727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.674727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.016203 (E_RNA) where: Base-Base interactions energy: -190.654 where: short stacking energy: -84.500 Base-Backbone interact. energy: 1.178 local terms energy: -113.540207 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -329.753112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.753112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.826494 (E_RNA) where: Base-Base interactions energy: -220.544 where: short stacking energy: -101.380 Base-Backbone interact. energy: -0.318 local terms energy: -108.964618 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -27.133 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: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -243.618535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.618535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.670927 (E_RNA) where: Base-Base interactions energy: -154.727 where: short stacking energy: -73.419 Base-Backbone interact. energy: -1.344 local terms energy: -87.599128 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -13.070 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: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -384.075560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.075560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.135862 (E_RNA) where: Base-Base interactions energy: -260.874 where: short stacking energy: -120.634 Base-Backbone interact. energy: -0.905 local terms energy: -122.356644 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -32.225 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: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -405.491079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.491079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.521099 (E_RNA) where: Base-Base interactions energy: -275.052 where: short stacking energy: -129.440 Base-Backbone interact. energy: 0.287 local terms energy: -130.756111 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -41.382 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: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -393.458350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.458350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.465853 (E_RNA) where: Base-Base interactions energy: -266.193 where: short stacking energy: -131.740 Base-Backbone interact. energy: 0.567 local terms energy: -127.839670 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -33.570 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: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -333.554590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.554590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.600257 (E_RNA) where: Base-Base interactions energy: -227.926 where: short stacking energy: -105.045 Base-Backbone interact. energy: 1.348 local terms energy: -107.022017 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -26.577 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: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -373.484045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.484045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.548059 (E_RNA) where: Base-Base interactions energy: -252.003 where: short stacking energy: -118.142 Base-Backbone interact. energy: -1.039 local terms energy: -120.505891 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -32.984 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: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -313.725292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.725292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.787601 (E_RNA) where: Base-Base interactions energy: -199.198 where: short stacking energy: -91.211 Base-Backbone interact. energy: -0.146 local terms energy: -114.443805 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -23.355 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: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -330.421556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.421556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.655161 (E_RNA) where: Base-Base interactions energy: -211.417 where: short stacking energy: -107.505 Base-Backbone interact. energy: 0.479 local terms energy: -119.717196 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -332.425886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.425886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.715747 (E_RNA) where: Base-Base interactions energy: -222.960 where: short stacking energy: -112.872 Base-Backbone interact. energy: -1.168 local terms energy: -108.587816 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -309.896285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.896285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.300969 (E_RNA) where: Base-Base interactions energy: -202.656 where: short stacking energy: -87.593 Base-Backbone interact. energy: -0.684 local terms energy: -106.960399 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -266.830711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.830711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.920853 (E_RNA) where: Base-Base interactions energy: -175.440 where: short stacking energy: -75.808 Base-Backbone interact. energy: -0.494 local terms energy: -90.986692 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -19.737 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: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -381.109094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.109094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.224753 (E_RNA) where: Base-Base interactions energy: -252.290 where: short stacking energy: -119.350 Base-Backbone interact. energy: -0.704 local terms energy: -128.230788 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -32.366 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: 459 Temperature: 0.950000 Total energy: -400.793414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.793414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.793414 (E_RNA) where: Base-Base interactions energy: -270.282 where: short stacking energy: -119.143 Base-Backbone interact. energy: -0.222 local terms energy: -130.289372 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: -0.000 (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: 459 Temperature: 1.000000 Total energy: -383.511903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.511903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.615518 (E_RNA) where: Base-Base interactions energy: -257.786 where: short stacking energy: -116.187 Base-Backbone interact. energy: -0.569 local terms energy: -125.260365 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -33.508 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: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -382.722596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.722596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.830176 (E_RNA) where: Base-Base interactions energy: -264.474 where: short stacking energy: -130.218 Base-Backbone interact. energy: -0.042 local terms energy: -118.313390 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -35.123 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: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -335.960166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.960166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.981082 (E_RNA) where: Base-Base interactions energy: -212.167 where: short stacking energy: -104.428 Base-Backbone interact. energy: 0.379 local terms energy: -124.193574 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -29.467 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: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -353.921678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.921678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.947749 (E_RNA) where: Base-Base interactions energy: -238.457 where: short stacking energy: -107.906 Base-Backbone interact. energy: -0.103 local terms energy: -115.388662 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -28.888 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: 459 Temperature: 1.200000 Total energy: -298.875473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.875473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.948814 (E_RNA) where: Base-Base interactions energy: -194.734 where: short stacking energy: -86.244 Base-Backbone interact. energy: -2.128 local terms energy: -102.086393 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -305.391459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.391459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.667727 (E_RNA) where: Base-Base interactions energy: -194.654 where: short stacking energy: -96.559 Base-Backbone interact. energy: -0.426 local terms energy: -110.588214 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -265.978765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.978765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.327612 (E_RNA) where: Base-Base interactions energy: -177.101 where: short stacking energy: -89.738 Base-Backbone interact. energy: -0.007 local terms energy: -89.220076 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -267.503887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.503887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.549481 (E_RNA) where: Base-Base interactions energy: -188.172 where: short stacking energy: -85.569 Base-Backbone interact. energy: -0.499 local terms energy: -78.878963 where: bonds (distance) C4'-P energy: -9.287 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -14.822 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: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -403.859673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.859673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.934828 (E_RNA) where: Base-Base interactions energy: -275.669 where: short stacking energy: -120.935 Base-Backbone interact. energy: -0.576 local terms energy: -127.690505 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -37.973 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: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -379.966969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.966969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.966969 (E_RNA) where: Base-Base interactions energy: -261.519 where: short stacking energy: -119.408 Base-Backbone interact. energy: -0.317 local terms energy: -118.131015 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: -0.000 (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: 460 Temperature: 1.000000 Total energy: -384.500281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.500281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.587006 (E_RNA) where: Base-Base interactions energy: -256.451 where: short stacking energy: -122.899 Base-Backbone interact. energy: 1.623 local terms energy: -129.759037 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -38.198 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: 460 Temperature: 1.050000 Total energy: -364.495618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.495618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.535912 (E_RNA) where: Base-Base interactions energy: -239.816 where: short stacking energy: -116.742 Base-Backbone interact. energy: -0.084 local terms energy: -124.635367 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -383.132961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.132961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.139703 (E_RNA) where: Base-Base interactions energy: -253.800 where: short stacking energy: -124.083 Base-Backbone interact. energy: -0.948 local terms energy: -128.391478 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -37.831 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: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -317.485042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.485042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.887770 (E_RNA) where: Base-Base interactions energy: -204.985 where: short stacking energy: -102.668 Base-Backbone interact. energy: -0.432 local terms energy: -112.470656 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -26.834 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: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -334.388880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.388880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.393296 (E_RNA) where: Base-Base interactions energy: -217.684 where: short stacking energy: -112.047 Base-Backbone interact. energy: -0.595 local terms energy: -116.114048 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -33.228 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: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -300.888009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.888009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.907734 (E_RNA) where: Base-Base interactions energy: -200.066 where: short stacking energy: -92.320 Base-Backbone interact. energy: -1.564 local terms energy: -99.278156 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -14.164 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: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -297.395049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.395049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.443216 (E_RNA) where: Base-Base interactions energy: -201.115 where: short stacking energy: -96.605 Base-Backbone interact. energy: -0.897 local terms energy: -95.431520 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -21.617 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: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -262.050109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.050109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.301531 (E_RNA) where: Base-Base interactions energy: -169.801 where: short stacking energy: -83.721 Base-Backbone interact. energy: -0.290 local terms energy: -92.209933 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -398.107389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.107389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.109819 (E_RNA) where: Base-Base interactions energy: -270.821 where: short stacking energy: -126.672 Base-Backbone interact. energy: -0.104 local terms energy: -127.184229 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -36.648 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: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -395.876131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.876131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.019346 (E_RNA) where: Base-Base interactions energy: -266.758 where: short stacking energy: -114.861 Base-Backbone interact. energy: -0.313 local terms energy: -128.948993 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -36.074 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: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -396.269443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.269443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.295085 (E_RNA) where: Base-Base interactions energy: -273.795 where: short stacking energy: -133.233 Base-Backbone interact. energy: -0.134 local terms energy: -122.365879 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -35.864 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: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -359.523859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.523859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.557901 (E_RNA) where: Base-Base interactions energy: -243.509 where: short stacking energy: -114.871 Base-Backbone interact. energy: 0.573 local terms energy: -116.622076 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -31.298 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: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -366.921708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.921708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.190555 (E_RNA) where: Base-Base interactions energy: -246.318 where: short stacking energy: -113.378 Base-Backbone interact. energy: 0.860 local terms energy: -121.733058 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -32.647 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: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -352.649831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.649831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.844020 (E_RNA) where: Base-Base interactions energy: -232.188 where: short stacking energy: -113.032 Base-Backbone interact. energy: -0.368 local terms energy: -120.287559 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -31.015 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: 461 Temperature: 1.200000 Total energy: -312.688194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.688194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.707011 (E_RNA) where: Base-Base interactions energy: -204.805 where: short stacking energy: -98.277 Base-Backbone interact. energy: -0.205 local terms energy: -107.697615 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -24.516 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: 461 Temperature: 1.250000 Total energy: -327.444045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.444045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.600572 (E_RNA) where: Base-Base interactions energy: -209.884 where: short stacking energy: -98.775 Base-Backbone interact. energy: -0.790 local terms energy: -116.926320 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -28.693 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: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -296.650264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.650264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.763142 (E_RNA) where: Base-Base interactions energy: -199.313 where: short stacking energy: -88.844 Base-Backbone interact. energy: -0.214 local terms energy: -97.235682 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -24.420 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: 461 Temperature: 1.350000 Total energy: -271.802215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.802215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.929634 (E_RNA) where: Base-Base interactions energy: -180.097 where: short stacking energy: -87.947 Base-Backbone interact. energy: -0.285 local terms energy: -91.546824 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -22.192 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: 462 Temperature: 0.900000 Total energy: -398.497865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.497865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.542125 (E_RNA) where: Base-Base interactions energy: -262.504 where: short stacking energy: -118.820 Base-Backbone interact. energy: -0.811 local terms energy: -135.227439 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -37.826 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: 462 Temperature: 0.950000 Total energy: -384.716386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.716386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.917873 (E_RNA) where: Base-Base interactions energy: -254.530 where: short stacking energy: -118.685 Base-Backbone interact. energy: -0.245 local terms energy: -130.143042 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -395.684480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.684480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.684480 (E_RNA) where: Base-Base interactions energy: -269.674 where: short stacking energy: -126.298 Base-Backbone interact. energy: 0.102 local terms energy: -126.112329 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: -0.000 (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: 462 Temperature: 1.050000 Total energy: -364.701639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.701639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.752136 (E_RNA) where: Base-Base interactions energy: -243.146 where: short stacking energy: -109.373 Base-Backbone interact. energy: -0.155 local terms energy: -121.451545 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -30.258 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: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -375.581815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.581815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.693843 (E_RNA) where: Base-Base interactions energy: -246.965 where: short stacking energy: -125.756 Base-Backbone interact. energy: -0.430 local terms energy: -128.298915 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -344.060176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.060176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.248265 (E_RNA) where: Base-Base interactions energy: -225.049 where: short stacking energy: -109.504 Base-Backbone interact. energy: -0.048 local terms energy: -119.150520 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -29.111 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: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -314.231090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.231090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.336002 (E_RNA) where: Base-Base interactions energy: -207.003 where: short stacking energy: -90.205 Base-Backbone interact. energy: -1.741 local terms energy: -105.592423 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -19.595 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: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -307.643056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.643056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.800197 (E_RNA) where: Base-Base interactions energy: -199.222 where: short stacking energy: -86.372 Base-Backbone interact. energy: -0.652 local terms energy: -107.925794 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -20.359 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: 462 Temperature: 1.300000 Total energy: -293.634665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.634665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.725182 (E_RNA) where: Base-Base interactions energy: -201.899 where: short stacking energy: -98.257 Base-Backbone interact. energy: -0.490 local terms energy: -91.335878 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -19.596 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -267.559352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.559352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.622364 (E_RNA) where: Base-Base interactions energy: -173.788 where: short stacking energy: -78.062 Base-Backbone interact. energy: -0.672 local terms energy: -93.162283 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -9.031 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: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -403.041129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.041129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.096586 (E_RNA) where: Base-Base interactions energy: -273.835 where: short stacking energy: -133.302 Base-Backbone interact. energy: 2.179 local terms energy: -131.440631 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -38.187 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: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -406.072813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.072813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.150583 (E_RNA) where: Base-Base interactions energy: -267.374 where: short stacking energy: -127.109 Base-Backbone interact. energy: -0.001 local terms energy: -138.775311 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -39.835 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: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -401.441891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.441891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.482525 (E_RNA) where: Base-Base interactions energy: -276.684 where: short stacking energy: -132.553 Base-Backbone interact. energy: -0.082 local terms energy: -124.717239 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -389.085036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.085036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.167985 (E_RNA) where: Base-Base interactions energy: -254.714 where: short stacking energy: -115.005 Base-Backbone interact. energy: -1.239 local terms energy: -133.215086 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -37.196 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: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -354.267022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.267022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.324738 (E_RNA) where: Base-Base interactions energy: -227.785 where: short stacking energy: -100.203 Base-Backbone interact. energy: -0.314 local terms energy: -126.226308 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -34.279 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: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -313.820657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.820657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.863588 (E_RNA) where: Base-Base interactions energy: -212.047 where: short stacking energy: -98.887 Base-Backbone interact. energy: 0.160 local terms energy: -101.977280 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -336.344529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.344529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.467635 (E_RNA) where: Base-Base interactions energy: -230.903 where: short stacking energy: -96.440 Base-Backbone interact. energy: -0.476 local terms energy: -105.088653 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -24.629 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: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -298.955031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.955031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.073427 (E_RNA) where: Base-Base interactions energy: -195.913 where: short stacking energy: -86.839 Base-Backbone interact. energy: -0.069 local terms energy: -103.091726 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -24.387 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: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -261.277544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.277544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.380379 (E_RNA) where: Base-Base interactions energy: -168.648 where: short stacking energy: -83.575 Base-Backbone interact. energy: -1.521 local terms energy: -91.211299 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -275.445408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.445408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.950357 (E_RNA) where: Base-Base interactions energy: -171.768 where: short stacking energy: -87.367 Base-Backbone interact. energy: 0.616 local terms energy: -104.798579 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -25.330 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: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -410.218843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.218843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.294698 (E_RNA) where: Base-Base interactions energy: -272.574 where: short stacking energy: -131.109 Base-Backbone interact. energy: -0.632 local terms energy: -137.088888 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -38.092 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: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -404.133113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.133113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.200529 (E_RNA) where: Base-Base interactions energy: -276.962 where: short stacking energy: -131.358 Base-Backbone interact. energy: -0.043 local terms energy: -127.195826 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -35.863 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: 464 Temperature: 1.000000 Total energy: -392.695686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.695686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.827348 (E_RNA) where: Base-Base interactions energy: -266.277 where: short stacking energy: -125.481 Base-Backbone interact. energy: -1.064 local terms energy: -125.486249 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -362.862471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.862471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.938417 (E_RNA) where: Base-Base interactions energy: -244.754 where: short stacking energy: -119.530 Base-Backbone interact. energy: -0.725 local terms energy: -117.459203 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -336.340843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.340843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.506953 (E_RNA) where: Base-Base interactions energy: -220.854 where: short stacking energy: -95.781 Base-Backbone interact. energy: -0.033 local terms energy: -115.620459 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -348.744181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.744181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.800271 (E_RNA) where: Base-Base interactions energy: -231.364 where: short stacking energy: -102.588 Base-Backbone interact. energy: -0.051 local terms energy: -117.385306 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -31.151 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: 464 Temperature: 1.200000 Total energy: -323.948802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.948802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.020976 (E_RNA) where: Base-Base interactions energy: -218.540 where: short stacking energy: -102.304 Base-Backbone interact. energy: -0.337 local terms energy: -105.143939 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -285.683307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.683307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.819295 (E_RNA) where: Base-Base interactions energy: -189.178 where: short stacking energy: -87.885 Base-Backbone interact. energy: 1.763 local terms energy: -98.404594 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -19.714 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: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -271.425347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.425347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.518470 (E_RNA) where: Base-Base interactions energy: -171.548 where: short stacking energy: -73.346 Base-Backbone interact. energy: -0.503 local terms energy: -99.467771 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -17.391 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: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -263.394826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.394826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.607274 (E_RNA) where: Base-Base interactions energy: -173.258 where: short stacking energy: -77.444 Base-Backbone interact. energy: -0.710 local terms energy: -89.639383 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -406.245731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.245731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.245731 (E_RNA) where: Base-Base interactions energy: -269.297 where: short stacking energy: -136.331 Base-Backbone interact. energy: -0.303 local terms energy: -136.646053 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: -0.000 (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: 465 Temperature: 0.950000 Total energy: -399.323278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.323278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.372121 (E_RNA) where: Base-Base interactions energy: -268.572 where: short stacking energy: -122.588 Base-Backbone interact. energy: -1.035 local terms energy: -129.765641 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -36.877 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: 465 Temperature: 1.000000 Total energy: -397.726777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.726777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.819222 (E_RNA) where: Base-Base interactions energy: -264.714 where: short stacking energy: -127.238 Base-Backbone interact. energy: -0.825 local terms energy: -132.280349 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -37.849 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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -357.475443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.475443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.925288 (E_RNA) where: Base-Base interactions energy: -237.638 where: short stacking energy: -112.791 Base-Backbone interact. energy: -0.614 local terms energy: -119.673389 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -338.472634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.472634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.520146 (E_RNA) where: Base-Base interactions energy: -230.240 where: short stacking energy: -109.944 Base-Backbone interact. energy: -0.334 local terms energy: -107.946131 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -26.084 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: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -322.819230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.819230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.868486 (E_RNA) where: Base-Base interactions energy: -215.387 where: short stacking energy: -95.999 Base-Backbone interact. energy: 0.334 local terms energy: -107.815245 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -26.096 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: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -324.597188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.597188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.813910 (E_RNA) where: Base-Base interactions energy: -227.614 where: short stacking energy: -106.980 Base-Backbone interact. energy: -0.419 local terms energy: -96.780698 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -316.351042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.351042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.667696 (E_RNA) where: Base-Base interactions energy: -206.414 where: short stacking energy: -106.564 Base-Backbone interact. energy: -0.268 local terms energy: -109.985531 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -293.157783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.157783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.315787 (E_RNA) where: Base-Base interactions energy: -184.692 where: short stacking energy: -90.920 Base-Backbone interact. energy: -1.599 local terms energy: -107.024709 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -21.388 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: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -271.165640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.165640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.241347 (E_RNA) where: Base-Base interactions energy: -187.234 where: short stacking energy: -91.272 Base-Backbone interact. energy: -0.554 local terms energy: -83.453824 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -17.380 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: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -407.023291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.023291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.065126 (E_RNA) where: Base-Base interactions energy: -274.494 where: short stacking energy: -136.661 Base-Backbone interact. energy: -0.747 local terms energy: -131.824589 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -396.097805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.097805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.130696 (E_RNA) where: Base-Base interactions energy: -277.372 where: short stacking energy: -136.130 Base-Backbone interact. energy: -0.217 local terms energy: -118.541498 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -36.545 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: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -402.524058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.524058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.588024 (E_RNA) where: Base-Base interactions energy: -266.171 where: short stacking energy: -136.069 Base-Backbone interact. energy: -0.001 local terms energy: -136.416010 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -379.775366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.775366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.794383 (E_RNA) where: Base-Base interactions energy: -244.425 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.343 local terms energy: -135.026978 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -364.342864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.342864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.384983 (E_RNA) where: Base-Base interactions energy: -235.596 where: short stacking energy: -118.459 Base-Backbone interact. energy: -0.638 local terms energy: -128.151752 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -344.037345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.037345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.042946 (E_RNA) where: Base-Base interactions energy: -232.444 where: short stacking energy: -115.906 Base-Backbone interact. energy: 4.012 local terms energy: -115.610940 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -27.854 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: 466 Temperature: 1.200000 Total energy: -299.992210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.992210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.115701 (E_RNA) where: Base-Base interactions energy: -203.519 where: short stacking energy: -95.320 Base-Backbone interact. energy: -0.550 local terms energy: -96.047375 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -26.609 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: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -282.699414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.699414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.780455 (E_RNA) where: Base-Base interactions energy: -187.180 where: short stacking energy: -95.789 Base-Backbone interact. energy: 0.775 local terms energy: -96.375748 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -21.074 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: 466 Temperature: 1.300000 Total energy: -300.568154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.568154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.951106 (E_RNA) where: Base-Base interactions energy: -207.452 where: short stacking energy: -91.006 Base-Backbone interact. energy: -0.184 local terms energy: -93.315316 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -270.932207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.932207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.179615 (E_RNA) where: Base-Base interactions energy: -165.156 where: short stacking energy: -74.981 Base-Backbone interact. energy: -0.939 local terms energy: -105.085184 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -18.616 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: 467 Temperature: 0.900000 Total energy: -401.093938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.093938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.146521 (E_RNA) where: Base-Base interactions energy: -274.244 where: short stacking energy: -121.484 Base-Backbone interact. energy: -0.223 local terms energy: -126.679137 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -35.296 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: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -409.778074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.778074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.814878 (E_RNA) where: Base-Base interactions energy: -269.042 where: short stacking energy: -132.557 Base-Backbone interact. energy: -0.745 local terms energy: -140.027244 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -38.019 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: 467 Temperature: 1.000000 Total energy: -387.696964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.696964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.021332 (E_RNA) where: Base-Base interactions energy: -257.753 where: short stacking energy: -122.337 Base-Backbone interact. energy: -1.668 local terms energy: -128.600262 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -35.586 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: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -389.956732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.956732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.219228 (E_RNA) where: Base-Base interactions energy: -265.328 where: short stacking energy: -131.223 Base-Backbone interact. energy: -0.033 local terms energy: -124.858416 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -355.326438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.326438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.381360 (E_RNA) where: Base-Base interactions energy: -237.889 where: short stacking energy: -106.598 Base-Backbone interact. energy: -0.351 local terms energy: -117.141303 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -27.503 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: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -315.886652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.886652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.996959 (E_RNA) where: Base-Base interactions energy: -205.474 where: short stacking energy: -98.552 Base-Backbone interact. energy: -0.033 local terms energy: -110.490104 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -20.743 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: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -335.174880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.174880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.281828 (E_RNA) where: Base-Base interactions energy: -215.144 where: short stacking energy: -113.625 Base-Backbone interact. energy: -0.391 local terms energy: -119.747559 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -307.486832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.486832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.810924 (E_RNA) where: Base-Base interactions energy: -201.853 where: short stacking energy: -93.706 Base-Backbone interact. energy: -0.234 local terms energy: -105.723873 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -307.100423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.100423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.105903 (E_RNA) where: Base-Base interactions energy: -209.065 where: short stacking energy: -107.139 Base-Backbone interact. energy: -0.771 local terms energy: -97.269597 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -24.385 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: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -291.342701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.342701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.349031 (E_RNA) where: Base-Base interactions energy: -185.993 where: short stacking energy: -86.989 Base-Backbone interact. energy: -0.908 local terms energy: -104.447518 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -22.703 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: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -417.830211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.830211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.835655 (E_RNA) where: Base-Base interactions energy: -285.536 where: short stacking energy: -139.552 Base-Backbone interact. energy: -0.024 local terms energy: -132.276493 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -37.437 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: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -393.316130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.316130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.417772 (E_RNA) where: Base-Base interactions energy: -269.576 where: short stacking energy: -126.346 Base-Backbone interact. energy: 1.880 local terms energy: -125.721563 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -403.723869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.723869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.791917 (E_RNA) where: Base-Base interactions energy: -272.303 where: short stacking energy: -131.240 Base-Backbone interact. energy: -0.446 local terms energy: -131.042934 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -39.659 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: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -377.001017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.001017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.064520 (E_RNA) where: Base-Base interactions energy: -257.095 where: short stacking energy: -123.478 Base-Backbone interact. energy: -0.842 local terms energy: -119.127175 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -33.540 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: 468 Temperature: 1.100000 Total energy: -339.477236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.477236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.650586 (E_RNA) where: Base-Base interactions energy: -228.238 where: short stacking energy: -117.571 Base-Backbone interact. energy: 0.329 local terms energy: -111.741801 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -32.112 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: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -335.509402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.509402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.647241 (E_RNA) where: Base-Base interactions energy: -231.635 where: short stacking energy: -117.020 Base-Backbone interact. energy: -0.610 local terms energy: -103.402251 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -29.333 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -317.757282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.757282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.813251 (E_RNA) where: Base-Base interactions energy: -221.430 where: short stacking energy: -102.308 Base-Backbone interact. energy: -0.527 local terms energy: -95.856729 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -26.245 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: 468 Temperature: 1.250000 Total energy: -290.394158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.394158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.605313 (E_RNA) where: Base-Base interactions energy: -188.001 where: short stacking energy: -77.278 Base-Backbone interact. energy: -0.942 local terms energy: -101.661981 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -18.961 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: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -290.384476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.384476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.496939 (E_RNA) where: Base-Base interactions energy: -192.806 where: short stacking energy: -95.943 Base-Backbone interact. energy: 0.091 local terms energy: -97.781436 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -19.775 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: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -250.049029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.049029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.332617 (E_RNA) where: Base-Base interactions energy: -166.715 where: short stacking energy: -70.736 Base-Backbone interact. energy: -0.906 local terms energy: -82.712016 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -15.119 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -408.031711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.031711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.069858 (E_RNA) where: Base-Base interactions energy: -280.590 where: short stacking energy: -138.413 Base-Backbone interact. energy: -0.001 local terms energy: -127.479132 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -396.912415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.912415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.116099 (E_RNA) where: Base-Base interactions energy: -262.967 where: short stacking energy: -120.667 Base-Backbone interact. energy: -0.116 local terms energy: -134.032622 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -36.745 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: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -383.433587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.433587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.525417 (E_RNA) where: Base-Base interactions energy: -256.987 where: short stacking energy: -113.453 Base-Backbone interact. energy: -0.902 local terms energy: -125.636440 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -35.374 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: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -381.245169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.245169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.438546 (E_RNA) where: Base-Base interactions energy: -259.782 where: short stacking energy: -128.397 Base-Backbone interact. energy: -0.294 local terms energy: -121.362441 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -358.528009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.528009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.537337 (E_RNA) where: Base-Base interactions energy: -235.560 where: short stacking energy: -110.028 Base-Backbone interact. energy: -0.095 local terms energy: -122.882262 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -34.090 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: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -313.378204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.378204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.712297 (E_RNA) where: Base-Base interactions energy: -213.295 where: short stacking energy: -99.634 Base-Backbone interact. energy: 0.958 local terms energy: -101.374999 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -324.559258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.559258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.743863 (E_RNA) where: Base-Base interactions energy: -224.598 where: short stacking energy: -114.964 Base-Backbone interact. energy: -0.317 local terms energy: -99.829208 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -29.201 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: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -303.205238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.205238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.369232 (E_RNA) where: Base-Base interactions energy: -195.891 where: short stacking energy: -99.647 Base-Backbone interact. energy: -0.258 local terms energy: -107.220451 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -271.075059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.075059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.253603 (E_RNA) where: Base-Base interactions energy: -173.630 where: short stacking energy: -82.199 Base-Backbone interact. energy: -0.183 local terms energy: -97.440389 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -260.886331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.886331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.922275 (E_RNA) where: Base-Base interactions energy: -174.719 where: short stacking energy: -84.664 Base-Backbone interact. energy: -1.221 local terms energy: -84.982663 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -18.443 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: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -404.856601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.856601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.983605 (E_RNA) where: Base-Base interactions energy: -274.680 where: short stacking energy: -132.068 Base-Backbone interact. energy: -0.682 local terms energy: -129.621265 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -399.150297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.150297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.246690 (E_RNA) where: Base-Base interactions energy: -265.881 where: short stacking energy: -127.593 Base-Backbone interact. energy: -0.532 local terms energy: -132.832750 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -372.376558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.376558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.422054 (E_RNA) where: Base-Base interactions energy: -241.260 where: short stacking energy: -122.032 Base-Backbone interact. energy: 0.557 local terms energy: -131.719333 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -35.779 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: 470 Temperature: 1.050000 Total energy: -371.903501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.903501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.105575 (E_RNA) where: Base-Base interactions energy: -254.707 where: short stacking energy: -109.411 Base-Backbone interact. energy: -0.116 local terms energy: -117.282597 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -366.298903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.298903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.516902 (E_RNA) where: Base-Base interactions energy: -245.342 where: short stacking energy: -120.512 Base-Backbone interact. energy: -0.149 local terms energy: -121.026172 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -345.482680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.482680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.539976 (E_RNA) where: Base-Base interactions energy: -231.243 where: short stacking energy: -106.283 Base-Backbone interact. energy: -0.725 local terms energy: -113.572688 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -313.780650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.780650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.294952 (E_RNA) where: Base-Base interactions energy: -218.049 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.030 local terms energy: -96.215532 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -294.394359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.394359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.856342 (E_RNA) where: Base-Base interactions energy: -205.306 where: short stacking energy: -109.817 Base-Backbone interact. energy: 1.328 local terms energy: -90.878070 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -284.786696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.786696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.877837 (E_RNA) where: Base-Base interactions energy: -186.603 where: short stacking energy: -85.979 Base-Backbone interact. energy: -0.317 local terms energy: -97.958004 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -18.884 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: 470 Temperature: 1.350000 Total energy: -264.528450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.528450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.747083 (E_RNA) where: Base-Base interactions energy: -165.953 where: short stacking energy: -76.763 Base-Backbone interact. energy: -0.873 local terms energy: -97.920607 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -15.036 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: 471 Temperature: 0.900000 Total energy: -410.246126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.246126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.266306 (E_RNA) where: Base-Base interactions energy: -278.414 where: short stacking energy: -135.674 Base-Backbone interact. energy: -1.765 local terms energy: -130.087084 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -38.058 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: 471 Temperature: 0.950000 Total energy: -401.241686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.241686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.261491 (E_RNA) where: Base-Base interactions energy: -269.049 where: short stacking energy: -134.425 Base-Backbone interact. energy: -0.041 local terms energy: -132.171921 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -38.514 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: 471 Temperature: 1.000000 Total energy: -374.302860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.302860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.396372 (E_RNA) where: Base-Base interactions energy: -250.845 where: short stacking energy: -113.596 Base-Backbone interact. energy: -0.191 local terms energy: -123.360386 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -37.479 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: 471 Temperature: 1.050000 Total energy: -384.829106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.829106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.907362 (E_RNA) where: Base-Base interactions energy: -260.972 where: short stacking energy: -128.588 Base-Backbone interact. energy: -0.434 local terms energy: -123.501813 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -39.048 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: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -357.451030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.451030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.544820 (E_RNA) where: Base-Base interactions energy: -233.192 where: short stacking energy: -106.768 Base-Backbone interact. energy: -0.084 local terms energy: -124.268933 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -31.373 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: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -358.628138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.628138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.676255 (E_RNA) where: Base-Base interactions energy: -239.578 where: short stacking energy: -108.149 Base-Backbone interact. energy: -1.674 local terms energy: -117.424467 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -31.982 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: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -330.461649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.461649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.555070 (E_RNA) where: Base-Base interactions energy: -213.791 where: short stacking energy: -103.566 Base-Backbone interact. energy: -0.100 local terms energy: -116.663745 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -31.146 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: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -300.975543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.975543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.294515 (E_RNA) where: Base-Base interactions energy: -198.459 where: short stacking energy: -90.713 Base-Backbone interact. energy: -0.231 local terms energy: -102.604168 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -300.041299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.041299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.428267 (E_RNA) where: Base-Base interactions energy: -208.611 where: short stacking energy: -108.560 Base-Backbone interact. energy: -0.017 local terms energy: -91.800812 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -28.236 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: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -268.408872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.408872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.655286 (E_RNA) where: Base-Base interactions energy: -176.649 where: short stacking energy: -85.301 Base-Backbone interact. energy: -0.342 local terms energy: -91.664369 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -410.145662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.145662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.145662 (E_RNA) where: Base-Base interactions energy: -278.409 where: short stacking energy: -138.144 Base-Backbone interact. energy: -0.282 local terms energy: -131.455319 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -37.580 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: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -402.094690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.094690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.168031 (E_RNA) where: Base-Base interactions energy: -270.952 where: short stacking energy: -129.651 Base-Backbone interact. energy: 0.184 local terms energy: -131.399621 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -37.484 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: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -387.075467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.075467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.133613 (E_RNA) where: Base-Base interactions energy: -263.516 where: short stacking energy: -124.098 Base-Backbone interact. energy: -0.199 local terms energy: -123.418612 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -35.251 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: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -370.627203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.627203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.947580 (E_RNA) where: Base-Base interactions energy: -249.164 where: short stacking energy: -122.825 Base-Backbone interact. energy: -1.402 local terms energy: -120.381581 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -371.835241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.835241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.903733 (E_RNA) where: Base-Base interactions energy: -255.080 where: short stacking energy: -117.046 Base-Backbone interact. energy: -0.123 local terms energy: -116.699878 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -32.980 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: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -361.619439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.619439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.809819 (E_RNA) where: Base-Base interactions energy: -241.280 where: short stacking energy: -115.242 Base-Backbone interact. energy: -1.026 local terms energy: -119.503713 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -308.135001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.135001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.152768 (E_RNA) where: Base-Base interactions energy: -199.194 where: short stacking energy: -103.697 Base-Backbone interact. energy: -0.227 local terms energy: -108.731464 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -25.560 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: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -343.566412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.566412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.682538 (E_RNA) where: Base-Base interactions energy: -231.193 where: short stacking energy: -114.591 Base-Backbone interact. energy: -0.005 local terms energy: -112.485306 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -274.085611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.085611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.174400 (E_RNA) where: Base-Base interactions energy: -186.584 where: short stacking energy: -83.634 Base-Backbone interact. energy: -0.127 local terms energy: -87.463194 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -15.599 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: 472 Temperature: 1.350000 Total energy: -282.862039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.862039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.929869 (E_RNA) where: Base-Base interactions energy: -192.352 where: short stacking energy: -93.106 Base-Backbone interact. energy: -0.290 local terms energy: -90.287776 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -22.099 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: 473 Temperature: 0.900000 Total energy: -410.331335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.331335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.437282 (E_RNA) where: Base-Base interactions energy: -280.507 where: short stacking energy: -137.263 Base-Backbone interact. energy: -0.281 local terms energy: -129.649425 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -404.856562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.856562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.893346 (E_RNA) where: Base-Base interactions energy: -269.270 where: short stacking energy: -130.184 Base-Backbone interact. energy: -1.059 local terms energy: -134.563920 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -40.812 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: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -381.589473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.589473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.787575 (E_RNA) where: Base-Base interactions energy: -254.914 where: short stacking energy: -130.001 Base-Backbone interact. energy: -1.196 local terms energy: -125.677731 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -371.185768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.185768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.283088 (E_RNA) where: Base-Base interactions energy: -252.793 where: short stacking energy: -124.237 Base-Backbone interact. energy: 1.339 local terms energy: -119.829106 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -363.491624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.491624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.524021 (E_RNA) where: Base-Base interactions energy: -245.149 where: short stacking energy: -117.072 Base-Backbone interact. energy: -0.232 local terms energy: -118.143414 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -350.710356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.710356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.768864 (E_RNA) where: Base-Base interactions energy: -227.226 where: short stacking energy: -102.789 Base-Backbone interact. energy: -0.113 local terms energy: -123.429867 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -30.928 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: 473 Temperature: 1.200000 Total energy: -318.586496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.586496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.691891 (E_RNA) where: Base-Base interactions energy: -213.876 where: short stacking energy: -103.081 Base-Backbone interact. energy: -0.489 local terms energy: -104.327457 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -28.727 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: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -295.456828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.456828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.490246 (E_RNA) where: Base-Base interactions energy: -195.526 where: short stacking energy: -98.833 Base-Backbone interact. energy: -0.436 local terms energy: -99.528749 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -23.830 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: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -274.377675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.377675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.550252 (E_RNA) where: Base-Base interactions energy: -175.759 where: short stacking energy: -88.458 Base-Backbone interact. energy: -0.023 local terms energy: -98.768154 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -257.928215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.928215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.928215 (E_RNA) where: Base-Base interactions energy: -167.217 where: short stacking energy: -80.699 Base-Backbone interact. energy: -0.706 local terms energy: -90.005978 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -15.668 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: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -409.790567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.790567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.860332 (E_RNA) where: Base-Base interactions energy: -275.685 where: short stacking energy: -137.574 Base-Backbone interact. energy: -0.809 local terms energy: -133.366626 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -40.617 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: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -394.857775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.857775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.866495 (E_RNA) where: Base-Base interactions energy: -262.849 where: short stacking energy: -119.394 Base-Backbone interact. energy: -0.807 local terms energy: -131.210867 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -33.847 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: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -390.046632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.046632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.092572 (E_RNA) where: Base-Base interactions energy: -267.138 where: short stacking energy: -130.662 Base-Backbone interact. energy: -1.402 local terms energy: -121.552268 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -385.077402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.077402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.089314 (E_RNA) where: Base-Base interactions energy: -261.993 where: short stacking energy: -124.801 Base-Backbone interact. energy: 0.316 local terms energy: -123.412941 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -382.513499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.513499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.584598 (E_RNA) where: Base-Base interactions energy: -259.196 where: short stacking energy: -127.339 Base-Backbone interact. energy: -0.008 local terms energy: -123.380059 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -38.409 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: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -337.681917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.681917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.813183 (E_RNA) where: Base-Base interactions energy: -220.059 where: short stacking energy: -110.843 Base-Backbone interact. energy: -0.107 local terms energy: -117.647487 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -310.856687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.856687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.921155 (E_RNA) where: Base-Base interactions energy: -205.590 where: short stacking energy: -107.106 Base-Backbone interact. energy: -0.169 local terms energy: -105.162237 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -26.192 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: 474 Temperature: 1.250000 Total energy: -306.314812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.314812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.774673 (E_RNA) where: Base-Base interactions energy: -204.797 where: short stacking energy: -92.280 Base-Backbone interact. energy: 2.901 local terms energy: -104.879525 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -296.581210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.581210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.863850 (E_RNA) where: Base-Base interactions energy: -186.654 where: short stacking energy: -89.430 Base-Backbone interact. energy: -1.320 local terms energy: -108.890465 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -26.166 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -292.949384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.949384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.982688 (E_RNA) where: Base-Base interactions energy: -190.000 where: short stacking energy: -81.407 Base-Backbone interact. energy: 0.035 local terms energy: -103.018027 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -25.849 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: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -408.439481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.439481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.623790 (E_RNA) where: Base-Base interactions energy: -272.851 where: short stacking energy: -133.691 Base-Backbone interact. energy: -0.889 local terms energy: -134.883804 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -386.649811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.649811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.826359 (E_RNA) where: Base-Base interactions energy: -263.000 where: short stacking energy: -120.322 Base-Backbone interact. energy: -0.914 local terms energy: -122.912441 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -392.955277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.955277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.051619 (E_RNA) where: Base-Base interactions energy: -261.379 where: short stacking energy: -122.723 Base-Backbone interact. energy: -0.001 local terms energy: -131.671429 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -38.411 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: 475 Temperature: 1.050000 Total energy: -378.865828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.865828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.904613 (E_RNA) where: Base-Base interactions energy: -253.987 where: short stacking energy: -124.412 Base-Backbone interact. energy: -0.684 local terms energy: -124.233964 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -38.108 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: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -358.687472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.687472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.687472 (E_RNA) where: Base-Base interactions energy: -230.320 where: short stacking energy: -112.844 Base-Backbone interact. energy: -0.125 local terms energy: -128.242472 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -34.362 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: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -345.552324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.552324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.622439 (E_RNA) where: Base-Base interactions energy: -233.660 where: short stacking energy: -108.075 Base-Backbone interact. energy: 0.068 local terms energy: -112.030402 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -27.780 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: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -291.331014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.331014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.352215 (E_RNA) where: Base-Base interactions energy: -191.619 where: short stacking energy: -97.489 Base-Backbone interact. energy: -0.309 local terms energy: -99.425152 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -312.363547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.363547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.597087 (E_RNA) where: Base-Base interactions energy: -204.779 where: short stacking energy: -107.257 Base-Backbone interact. energy: -0.422 local terms energy: -107.396054 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -302.070962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.070962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.184444 (E_RNA) where: Base-Base interactions energy: -200.712 where: short stacking energy: -96.258 Base-Backbone interact. energy: -1.116 local terms energy: -100.356406 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -23.116 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: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -264.730886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.730886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.874123 (E_RNA) where: Base-Base interactions energy: -168.849 where: short stacking energy: -88.662 Base-Backbone interact. energy: 2.315 local terms energy: -98.340135 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -22.293 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: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -409.486286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.486286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.524431 (E_RNA) where: Base-Base interactions energy: -276.179 where: short stacking energy: -127.827 Base-Backbone interact. energy: -0.553 local terms energy: -132.793075 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -38.491 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: 476 Temperature: 0.950000 Total energy: -385.808661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.808661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.902661 (E_RNA) where: Base-Base interactions energy: -260.024 where: short stacking energy: -126.664 Base-Backbone interact. energy: -0.581 local terms energy: -125.298216 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -35.149 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: 476 Temperature: 1.000000 Total energy: -390.788512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.788512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.861557 (E_RNA) where: Base-Base interactions energy: -263.033 where: short stacking energy: -131.308 Base-Backbone interact. energy: -0.742 local terms energy: -127.087264 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -38.250 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: 476 Temperature: 1.050000 Total energy: -377.911929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.911929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.056714 (E_RNA) where: Base-Base interactions energy: -241.405 where: short stacking energy: -122.834 Base-Backbone interact. energy: -0.167 local terms energy: -136.484984 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -359.443958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.443958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.461007 (E_RNA) where: Base-Base interactions energy: -241.241 where: short stacking energy: -115.848 Base-Backbone interact. energy: -0.253 local terms energy: -117.966880 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -34.483 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: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -340.107581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.107581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.234068 (E_RNA) where: Base-Base interactions energy: -222.737 where: short stacking energy: -106.481 Base-Backbone interact. energy: 0.896 local terms energy: -118.393422 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -325.748942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.748942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.810202 (E_RNA) where: Base-Base interactions energy: -224.630 where: short stacking energy: -100.177 Base-Backbone interact. energy: -1.259 local terms energy: -99.920878 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -25.595 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: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -284.981615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.981615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.092733 (E_RNA) where: Base-Base interactions energy: -195.704 where: short stacking energy: -93.392 Base-Backbone interact. energy: -0.073 local terms energy: -89.315697 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -285.765277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.765277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.809122 (E_RNA) where: Base-Base interactions energy: -190.476 where: short stacking energy: -89.897 Base-Backbone interact. energy: -0.989 local terms energy: -94.344601 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -20.879 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: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -276.052591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.052591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.352335 (E_RNA) where: Base-Base interactions energy: -180.051 where: short stacking energy: -89.823 Base-Backbone interact. energy: -0.134 local terms energy: -96.167377 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -21.466 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: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -403.280602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.280602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.418412 (E_RNA) where: Base-Base interactions energy: -271.498 where: short stacking energy: -128.577 Base-Backbone interact. energy: -0.019 local terms energy: -131.901467 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -38.015 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: 477 Temperature: 0.950000 Total energy: -393.588173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.588173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.628466 (E_RNA) where: Base-Base interactions energy: -267.167 where: short stacking energy: -128.945 Base-Backbone interact. energy: -0.288 local terms energy: -126.173378 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -396.967947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.967947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.967947 (E_RNA) where: Base-Base interactions energy: -263.291 where: short stacking energy: -127.319 Base-Backbone interact. energy: 1.090 local terms energy: -134.767038 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: -0.000 (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: 477 Temperature: 1.050000 Total energy: -376.779441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.779441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.851303 (E_RNA) where: Base-Base interactions energy: -253.500 where: short stacking energy: -110.754 Base-Backbone interact. energy: -0.658 local terms energy: -122.693301 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -34.750 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: 477 Temperature: 1.100000 Total energy: -380.015817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.015817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.060875 (E_RNA) where: Base-Base interactions energy: -257.347 where: short stacking energy: -122.338 Base-Backbone interact. energy: -0.437 local terms energy: -122.277006 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -35.872 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: 477 Temperature: 1.150000 Total energy: -346.800507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.800507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.817548 (E_RNA) where: Base-Base interactions energy: -235.421 where: short stacking energy: -111.237 Base-Backbone interact. energy: 1.596 local terms energy: -112.992685 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -32.956 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: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -318.237755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.237755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.318520 (E_RNA) where: Base-Base interactions energy: -212.438 where: short stacking energy: -97.618 Base-Backbone interact. energy: -0.106 local terms energy: -105.774710 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -304.033390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.033390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.260120 (E_RNA) where: Base-Base interactions energy: -215.869 where: short stacking energy: -94.481 Base-Backbone interact. energy: -0.417 local terms energy: -87.974645 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -18.748 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: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -266.194655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.194655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.323880 (E_RNA) where: Base-Base interactions energy: -173.757 where: short stacking energy: -81.956 Base-Backbone interact. energy: 0.475 local terms energy: -93.041654 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -16.516 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: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -257.060647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.060647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.129365 (E_RNA) where: Base-Base interactions energy: -160.562 where: short stacking energy: -71.733 Base-Backbone interact. energy: 0.875 local terms energy: -97.441861 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -407.866716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.866716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.959677 (E_RNA) where: Base-Base interactions energy: -271.544 where: short stacking energy: -137.221 Base-Backbone interact. energy: -0.985 local terms energy: -135.431525 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -393.088806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.088806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.088806 (E_RNA) where: Base-Base interactions energy: -263.675 where: short stacking energy: -123.789 Base-Backbone interact. energy: -0.220 local terms energy: -129.193784 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 0.000 (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: 478 Temperature: 1.000000 Total energy: -375.397027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.397027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.397027 (E_RNA) where: Base-Base interactions energy: -248.404 where: short stacking energy: -121.766 Base-Backbone interact. energy: -0.872 local terms energy: -126.121098 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (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: 478 Temperature: 1.050000 Total energy: -383.598860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.598860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.679875 (E_RNA) where: Base-Base interactions energy: -265.773 where: short stacking energy: -128.913 Base-Backbone interact. energy: -0.316 local terms energy: -117.591170 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -33.564 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: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -350.192760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.192760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.886235 (E_RNA) where: Base-Base interactions energy: -232.379 where: short stacking energy: -113.965 Base-Backbone interact. energy: -0.076 local terms energy: -118.431372 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -351.992689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.992689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.022673 (E_RNA) where: Base-Base interactions energy: -244.445 where: short stacking energy: -117.094 Base-Backbone interact. energy: 0.035 local terms energy: -107.612167 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -29.722 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: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -323.407173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.407173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.507342 (E_RNA) where: Base-Base interactions energy: -219.443 where: short stacking energy: -123.738 Base-Backbone interact. energy: 0.577 local terms energy: -104.641176 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -29.491 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: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -310.240946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.240946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.343370 (E_RNA) where: Base-Base interactions energy: -205.526 where: short stacking energy: -88.351 Base-Backbone interact. energy: 0.226 local terms energy: -105.042980 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -22.638 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: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -278.252548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.252548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.476643 (E_RNA) where: Base-Base interactions energy: -180.496 where: short stacking energy: -95.998 Base-Backbone interact. energy: 2.373 local terms energy: -100.354449 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -270.323792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.323792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.588925 (E_RNA) where: Base-Base interactions energy: -168.375 where: short stacking energy: -85.297 Base-Backbone interact. energy: -0.305 local terms energy: -101.909532 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -18.881 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: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -403.492346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.492346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.493302 (E_RNA) where: Base-Base interactions energy: -268.218 where: short stacking energy: -131.087 Base-Backbone interact. energy: -0.363 local terms energy: -134.912423 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -40.544 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: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -385.673686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.673686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.795782 (E_RNA) where: Base-Base interactions energy: -260.156 where: short stacking energy: -130.260 Base-Backbone interact. energy: -0.646 local terms energy: -124.994313 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -402.789286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.789286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.864166 (E_RNA) where: Base-Base interactions energy: -268.568 where: short stacking energy: -124.940 Base-Backbone interact. energy: -1.149 local terms energy: -133.146984 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -36.472 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: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -373.846127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.846127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.960707 (E_RNA) where: Base-Base interactions energy: -247.723 where: short stacking energy: -124.421 Base-Backbone interact. energy: -1.000 local terms energy: -125.237618 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -36.678 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: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -339.651153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.651153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.709459 (E_RNA) where: Base-Base interactions energy: -228.066 where: short stacking energy: -105.368 Base-Backbone interact. energy: -0.617 local terms energy: -111.025981 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -24.745 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: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -316.452132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.452132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.492066 (E_RNA) where: Base-Base interactions energy: -209.434 where: short stacking energy: -93.255 Base-Backbone interact. energy: -0.591 local terms energy: -106.466993 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -24.747 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: 479 Temperature: 1.200000 Total energy: -331.212437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.212437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.290148 (E_RNA) where: Base-Base interactions energy: -215.333 where: short stacking energy: -113.947 Base-Backbone interact. energy: 0.781 local terms energy: -116.738113 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -30.587 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: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -267.583115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.583115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.600436 (E_RNA) where: Base-Base interactions energy: -177.559 where: short stacking energy: -89.472 Base-Backbone interact. energy: -0.745 local terms energy: -89.296478 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -14.819 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -264.269830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.269830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.370430 (E_RNA) where: Base-Base interactions energy: -174.148 where: short stacking energy: -84.018 Base-Backbone interact. energy: 1.447 local terms energy: -91.670082 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -14.349 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: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -273.176333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.176333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.321173 (E_RNA) where: Base-Base interactions energy: -179.179 where: short stacking energy: -85.243 Base-Backbone interact. energy: 4.744 local terms energy: -98.886331 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -17.921 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: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -393.151193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.151193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.169161 (E_RNA) where: Base-Base interactions energy: -260.521 where: short stacking energy: -121.347 Base-Backbone interact. energy: -0.004 local terms energy: -132.643873 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -34.122 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: 480 Temperature: 0.950000 Total energy: -390.882794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.882794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.978665 (E_RNA) where: Base-Base interactions energy: -256.012 where: short stacking energy: -124.006 Base-Backbone interact. energy: -0.280 local terms energy: -134.685949 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -394.988007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.988007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.025911 (E_RNA) where: Base-Base interactions energy: -259.560 where: short stacking energy: -127.719 Base-Backbone interact. energy: -1.178 local terms energy: -134.287744 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -39.217 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: 480 Temperature: 1.050000 Total energy: -374.909751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.909751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.151845 (E_RNA) where: Base-Base interactions energy: -257.208 where: short stacking energy: -119.866 Base-Backbone interact. energy: -0.916 local terms energy: -117.027062 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -357.813097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.813097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.850219 (E_RNA) where: Base-Base interactions energy: -241.877 where: short stacking energy: -103.780 Base-Backbone interact. energy: -0.270 local terms energy: -115.703125 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -316.914735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.914735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.921860 (E_RNA) where: Base-Base interactions energy: -203.945 where: short stacking energy: -86.113 Base-Backbone interact. energy: -0.927 local terms energy: -112.049142 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -24.132 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: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -295.114957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.114957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.216036 (E_RNA) where: Base-Base interactions energy: -194.365 where: short stacking energy: -89.126 Base-Backbone interact. energy: -0.330 local terms energy: -100.521774 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -19.991 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: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -297.419496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.419496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.725103 (E_RNA) where: Base-Base interactions energy: -194.441 where: short stacking energy: -94.385 Base-Backbone interact. energy: 0.481 local terms energy: -103.765203 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -27.264 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -271.790192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.790192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.926532 (E_RNA) where: Base-Base interactions energy: -187.718 where: short stacking energy: -85.002 Base-Backbone interact. energy: 1.491 local terms energy: -85.698926 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -16.350 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: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -307.098706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.098706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.101494 (E_RNA) where: Base-Base interactions energy: -206.116 where: short stacking energy: -98.255 Base-Backbone interact. energy: -0.951 local terms energy: -100.034797 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -408.746182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.746182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.853236 (E_RNA) where: Base-Base interactions energy: -273.215 where: short stacking energy: -135.960 Base-Backbone interact. energy: -0.624 local terms energy: -135.014227 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -36.284 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: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -399.974202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.974202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.998193 (E_RNA) where: Base-Base interactions energy: -267.994 where: short stacking energy: -131.646 Base-Backbone interact. energy: -1.066 local terms energy: -130.937822 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -35.398 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: 481 Temperature: 1.000000 Total energy: -396.084180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.084180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.464951 (E_RNA) where: Base-Base interactions energy: -262.666 where: short stacking energy: -126.147 Base-Backbone interact. energy: -3.198 local terms energy: -130.600909 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -376.879726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.879726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.917085 (E_RNA) where: Base-Base interactions energy: -253.533 where: short stacking energy: -120.922 Base-Backbone interact. energy: -0.216 local terms energy: -123.168447 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -36.242 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: 481 Temperature: 1.100000 Total energy: -371.834983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.834983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.834983 (E_RNA) where: Base-Base interactions energy: -257.985 where: short stacking energy: -116.077 Base-Backbone interact. energy: -0.878 local terms energy: -112.971864 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: -0.000 (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: 481 Temperature: 1.150000 Total energy: -347.148457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.148457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.242618 (E_RNA) where: Base-Base interactions energy: -225.337 where: short stacking energy: -115.073 Base-Backbone interact. energy: -0.821 local terms energy: -121.084397 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -288.659131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.659131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.902615 (E_RNA) where: Base-Base interactions energy: -183.697 where: short stacking energy: -84.236 Base-Backbone interact. energy: -0.450 local terms energy: -104.755703 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -316.229253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.229253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.243472 (E_RNA) where: Base-Base interactions energy: -212.018 where: short stacking energy: -103.343 Base-Backbone interact. energy: 0.181 local terms energy: -104.406092 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -25.477 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: 481 Temperature: 1.300000 Total energy: -263.461864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.461864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.472247 (E_RNA) where: Base-Base interactions energy: -177.890 where: short stacking energy: -82.535 Base-Backbone interact. energy: -0.486 local terms energy: -85.096300 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -15.057 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: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -306.002993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.002993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.138831 (E_RNA) where: Base-Base interactions energy: -202.207 where: short stacking energy: -89.768 Base-Backbone interact. energy: -0.146 local terms energy: -103.785779 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -24.332 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: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -419.163872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.163872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.187321 (E_RNA) where: Base-Base interactions energy: -281.706 where: short stacking energy: -139.689 Base-Backbone interact. energy: -0.217 local terms energy: -137.263624 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -40.413 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: 482 Temperature: 0.950000 Total energy: -395.366354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.366354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.450102 (E_RNA) where: Base-Base interactions energy: -263.189 where: short stacking energy: -127.942 Base-Backbone interact. energy: -0.001 local terms energy: -132.259787 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -36.605 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: 482 Temperature: 1.000000 Total energy: -381.173251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.173251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.237180 (E_RNA) where: Base-Base interactions energy: -257.674 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.112 local terms energy: -123.450928 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -30.451 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: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -392.079963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.079963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.106045 (E_RNA) where: Base-Base interactions energy: -258.080 where: short stacking energy: -125.783 Base-Backbone interact. energy: -0.072 local terms energy: -133.953452 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -36.803 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: 482 Temperature: 1.100000 Total energy: -322.403636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.403636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.463646 (E_RNA) where: Base-Base interactions energy: -204.516 where: short stacking energy: -106.686 Base-Backbone interact. energy: -0.355 local terms energy: -117.592196 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -29.635 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: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -362.239555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.239555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.403810 (E_RNA) where: Base-Base interactions energy: -247.018 where: short stacking energy: -122.110 Base-Backbone interact. energy: -0.418 local terms energy: -114.967510 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -34.583 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: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -317.929079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.929079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.293612 (E_RNA) where: Base-Base interactions energy: -197.974 where: short stacking energy: -111.360 Base-Backbone interact. energy: -0.095 local terms energy: -120.224060 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -275.050033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.050033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.145383 (E_RNA) where: Base-Base interactions energy: -189.650 where: short stacking energy: -87.227 Base-Backbone interact. energy: -0.957 local terms energy: -84.538748 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -17.216 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: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -264.614073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.614073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.869446 (E_RNA) where: Base-Base interactions energy: -173.341 where: short stacking energy: -83.037 Base-Backbone interact. energy: -0.110 local terms energy: -91.417904 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -12.606 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -18.385 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: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -269.089938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.089938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.134103 (E_RNA) where: Base-Base interactions energy: -179.629 where: short stacking energy: -74.732 Base-Backbone interact. energy: -0.535 local terms energy: -88.969790 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -19.987 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: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -408.778441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.778441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.778441 (E_RNA) where: Base-Base interactions energy: -275.747 where: short stacking energy: -134.850 Base-Backbone interact. energy: -0.057 local terms energy: -132.974446 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -38.238 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: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -396.032160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.032160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.046411 (E_RNA) where: Base-Base interactions energy: -280.435 where: short stacking energy: -134.185 Base-Backbone interact. energy: -0.017 local terms energy: -115.594343 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -37.925 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: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -386.773165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.773165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.924893 (E_RNA) where: Base-Base interactions energy: -267.005 where: short stacking energy: -120.284 Base-Backbone interact. energy: -1.797 local terms energy: -118.123155 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -391.789913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.789913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.985771 (E_RNA) where: Base-Base interactions energy: -269.600 where: short stacking energy: -128.467 Base-Backbone interact. energy: -0.004 local terms energy: -122.382240 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -37.316 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: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -349.469558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.469558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.604331 (E_RNA) where: Base-Base interactions energy: -228.949 where: short stacking energy: -105.418 Base-Backbone interact. energy: -0.244 local terms energy: -120.411382 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -29.827 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -345.975558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.975558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.102336 (E_RNA) where: Base-Base interactions energy: -230.528 where: short stacking energy: -100.792 Base-Backbone interact. energy: -1.418 local terms energy: -114.156989 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -325.658358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.658358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.870068 (E_RNA) where: Base-Base interactions energy: -211.221 where: short stacking energy: -98.481 Base-Backbone interact. energy: -0.138 local terms energy: -114.510870 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -335.785776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.785776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.853892 (E_RNA) where: Base-Base interactions energy: -228.709 where: short stacking energy: -99.384 Base-Backbone interact. energy: -1.071 local terms energy: -106.073342 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -29.582 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: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -272.947796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.947796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.080336 (E_RNA) where: Base-Base interactions energy: -179.843 where: short stacking energy: -78.509 Base-Backbone interact. energy: -0.074 local terms energy: -93.162460 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -272.895969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.895969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.152720 (E_RNA) where: Base-Base interactions energy: -174.307 where: short stacking energy: -79.249 Base-Backbone interact. energy: -0.226 local terms energy: -98.620499 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -19.907 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: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -411.715094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.715094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.730431 (E_RNA) where: Base-Base interactions energy: -274.379 where: short stacking energy: -131.788 Base-Backbone interact. energy: -1.769 local terms energy: -135.582444 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -39.694 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: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -390.495338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.495338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.672938 (E_RNA) where: Base-Base interactions energy: -262.882 where: short stacking energy: -121.985 Base-Backbone interact. energy: -1.341 local terms energy: -126.449794 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -35.849 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: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -395.971910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.971910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.985324 (E_RNA) where: Base-Base interactions energy: -267.477 where: short stacking energy: -138.457 Base-Backbone interact. energy: -0.157 local terms energy: -128.351748 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -39.685 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: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -392.464130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.464130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.519462 (E_RNA) where: Base-Base interactions energy: -265.528 where: short stacking energy: -118.874 Base-Backbone interact. energy: -0.615 local terms energy: -126.376214 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -35.503 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: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -345.434239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.434239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.571431 (E_RNA) where: Base-Base interactions energy: -234.412 where: short stacking energy: -108.217 Base-Backbone interact. energy: -0.242 local terms energy: -110.917946 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -27.634 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: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -348.715802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.715802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.741323 (E_RNA) where: Base-Base interactions energy: -228.501 where: short stacking energy: -104.951 Base-Backbone interact. energy: -0.996 local terms energy: -119.244761 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -28.125 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: 484 Temperature: 1.200000 Total energy: -323.424159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.424159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.674848 (E_RNA) where: Base-Base interactions energy: -224.610 where: short stacking energy: -105.644 Base-Backbone interact. energy: -0.316 local terms energy: -98.748919 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -24.456 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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -299.769084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.769084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.063565 (E_RNA) where: Base-Base interactions energy: -211.886 where: short stacking energy: -104.507 Base-Backbone interact. energy: -0.721 local terms energy: -87.456687 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -24.922 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -262.865225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.865225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.013320 (E_RNA) where: Base-Base interactions energy: -160.937 where: short stacking energy: -83.039 Base-Backbone interact. energy: -0.149 local terms energy: -101.926680 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -15.840 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: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -289.649306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.649306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.763667 (E_RNA) where: Base-Base interactions energy: -199.905 where: short stacking energy: -100.974 Base-Backbone interact. energy: -0.449 local terms energy: -89.410038 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -24.367 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: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -407.768270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.768270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.845762 (E_RNA) where: Base-Base interactions energy: -269.194 where: short stacking energy: -134.194 Base-Backbone interact. energy: -0.833 local terms energy: -137.818828 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -402.981936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.981936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.007570 (E_RNA) where: Base-Base interactions energy: -275.584 where: short stacking energy: -136.584 Base-Backbone interact. energy: -0.204 local terms energy: -127.219271 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -35.229 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: 485 Temperature: 1.000000 Total energy: -373.088990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.088990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.363697 (E_RNA) where: Base-Base interactions energy: -250.701 where: short stacking energy: -108.778 Base-Backbone interact. energy: -0.065 local terms energy: -122.598393 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -28.711 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: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -328.880626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.880626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.880626 (E_RNA) where: Base-Base interactions energy: -218.433 where: short stacking energy: -95.505 Base-Backbone interact. energy: -1.768 local terms energy: -108.680419 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: -0.000 (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: 485 Temperature: 1.100000 Total energy: -364.376067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.376067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.400612 (E_RNA) where: Base-Base interactions energy: -246.246 where: short stacking energy: -115.600 Base-Backbone interact. energy: -0.025 local terms energy: -118.129412 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -34.736 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: 485 Temperature: 1.150000 Total energy: -347.928786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.928786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.968257 (E_RNA) where: Base-Base interactions energy: -239.006 where: short stacking energy: -116.525 Base-Backbone interact. energy: -0.609 local terms energy: -108.353493 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -32.490 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: 485 Temperature: 1.200000 Total energy: -349.413843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.413843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.660230 (E_RNA) where: Base-Base interactions energy: -234.764 where: short stacking energy: -118.963 Base-Backbone interact. energy: -0.316 local terms energy: -114.580783 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -300.083530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.083530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.458278 (E_RNA) where: Base-Base interactions energy: -207.466 where: short stacking energy: -94.988 Base-Backbone interact. energy: -0.067 local terms energy: -92.925559 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -250.747981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.747981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.747981 (E_RNA) where: Base-Base interactions energy: -147.648 where: short stacking energy: -69.865 Base-Backbone interact. energy: -0.352 local terms energy: -102.747894 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 0.000 (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: 485 Temperature: 1.350000 Total energy: -272.156074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.156074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.313833 (E_RNA) where: Base-Base interactions energy: -188.937 where: short stacking energy: -85.492 Base-Backbone interact. energy: -0.011 local terms energy: -83.365685 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -18.651 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: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -412.135971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.135971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.138590 (E_RNA) where: Base-Base interactions energy: -282.060 where: short stacking energy: -140.597 Base-Backbone interact. energy: -0.888 local terms energy: -129.190253 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -39.594 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: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -400.820909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.820909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.879087 (E_RNA) where: Base-Base interactions energy: -264.893 where: short stacking energy: -117.817 Base-Backbone interact. energy: -0.147 local terms energy: -135.839089 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -38.859 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: 486 Temperature: 1.000000 Total energy: -367.524631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.524631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.804716 (E_RNA) where: Base-Base interactions energy: -242.146 where: short stacking energy: -118.401 Base-Backbone interact. energy: -0.845 local terms energy: -124.813548 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -341.200914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.200914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.296826 (E_RNA) where: Base-Base interactions energy: -228.413 where: short stacking energy: -117.461 Base-Backbone interact. energy: -0.085 local terms energy: -112.799349 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -29.590 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -362.682609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.682609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.144245 (E_RNA) where: Base-Base interactions energy: -236.584 where: short stacking energy: -108.729 Base-Backbone interact. energy: -0.858 local terms energy: -125.702263 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -333.278450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.278450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.458872 (E_RNA) where: Base-Base interactions energy: -217.393 where: short stacking energy: -110.144 Base-Backbone interact. energy: -0.381 local terms energy: -115.684564 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -31.647 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: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -351.444976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.444976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.449406 (E_RNA) where: Base-Base interactions energy: -249.995 where: short stacking energy: -121.448 Base-Backbone interact. energy: 0.211 local terms energy: -101.664840 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -33.266 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: 486 Temperature: 1.250000 Total energy: -286.355566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.355566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.968808 (E_RNA) where: Base-Base interactions energy: -186.806 where: short stacking energy: -87.449 Base-Backbone interact. energy: -0.506 local terms energy: -99.656488 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -278.659859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.659859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.659859 (E_RNA) where: Base-Base interactions energy: -174.653 where: short stacking energy: -80.976 Base-Backbone interact. energy: -1.654 local terms energy: -102.352897 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -13.342 Dist. restrs. and SS energy: 0.000 (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: 486 Temperature: 1.350000 Total energy: -277.556765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.556765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.764317 (E_RNA) where: Base-Base interactions energy: -177.851 where: short stacking energy: -80.076 Base-Backbone interact. energy: -0.786 local terms energy: -99.127905 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -15.926 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: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -412.091806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.091806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.148161 (E_RNA) where: Base-Base interactions energy: -279.222 where: short stacking energy: -138.088 Base-Backbone interact. energy: -0.280 local terms energy: -132.646639 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -38.501 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: 487 Temperature: 0.950000 Total energy: -401.360936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.360936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.360936 (E_RNA) where: Base-Base interactions energy: -269.681 where: short stacking energy: -125.044 Base-Backbone interact. energy: -0.336 local terms energy: -131.344705 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -38.556 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: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -360.658079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.658079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.673137 (E_RNA) where: Base-Base interactions energy: -244.613 where: short stacking energy: -112.121 Base-Backbone interact. energy: -0.883 local terms energy: -115.177125 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -393.462133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.462133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.490206 (E_RNA) where: Base-Base interactions energy: -261.992 where: short stacking energy: -118.690 Base-Backbone interact. energy: -1.609 local terms energy: -129.889746 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -39.920 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: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -349.079664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.079664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.425015 (E_RNA) where: Base-Base interactions energy: -230.102 where: short stacking energy: -104.599 Base-Backbone interact. energy: -1.891 local terms energy: -117.431689 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -31.841 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -360.413102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.413102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.594957 (E_RNA) where: Base-Base interactions energy: -250.453 where: short stacking energy: -127.363 Base-Backbone interact. energy: -0.044 local terms energy: -110.097281 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -308.942447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.942447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.981104 (E_RNA) where: Base-Base interactions energy: -203.249 where: short stacking energy: -88.502 Base-Backbone interact. energy: -0.041 local terms energy: -105.690993 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -23.549 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: 487 Temperature: 1.250000 Total energy: -286.430819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.430819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.469713 (E_RNA) where: Base-Base interactions energy: -189.077 where: short stacking energy: -88.092 Base-Backbone interact. energy: 1.488 local terms energy: -98.880078 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -22.148 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: 487 Temperature: 1.300000 Total energy: -280.352319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.352319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.429896 (E_RNA) where: Base-Base interactions energy: -179.122 where: short stacking energy: -83.462 Base-Backbone interact. energy: -2.581 local terms energy: -98.727054 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -17.682 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: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -257.103040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.103040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.293897 (E_RNA) where: Base-Base interactions energy: -162.300 where: short stacking energy: -79.916 Base-Backbone interact. energy: -0.290 local terms energy: -94.703916 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -19.538 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: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -416.753380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.753380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.766146 (E_RNA) where: Base-Base interactions energy: -285.292 where: short stacking energy: -143.444 Base-Backbone interact. energy: -0.579 local terms energy: -130.895213 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -35.342 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: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -405.799529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.799529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.799529 (E_RNA) where: Base-Base interactions energy: -278.572 where: short stacking energy: -131.614 Base-Backbone interact. energy: -0.088 local terms energy: -127.139549 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -393.209485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.209485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.284269 (E_RNA) where: Base-Base interactions energy: -277.215 where: short stacking energy: -122.598 Base-Backbone interact. energy: 0.064 local terms energy: -116.133954 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -31.708 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: 488 Temperature: 1.050000 Total energy: -355.779448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.779448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.799215 (E_RNA) where: Base-Base interactions energy: -241.018 where: short stacking energy: -107.062 Base-Backbone interact. energy: -0.868 local terms energy: -113.913105 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -27.655 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: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -368.861433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.861433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.894371 (E_RNA) where: Base-Base interactions energy: -255.278 where: short stacking energy: -118.573 Base-Backbone interact. energy: -0.996 local terms energy: -112.620492 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -30.362 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: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -346.193964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.193964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.362915 (E_RNA) where: Base-Base interactions energy: -222.379 where: short stacking energy: -100.174 Base-Backbone interact. energy: -0.855 local terms energy: -123.128985 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -297.990269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.990269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.226009 (E_RNA) where: Base-Base interactions energy: -199.073 where: short stacking energy: -98.876 Base-Backbone interact. energy: -0.130 local terms energy: -99.022836 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -26.733 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: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -303.100060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.100060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.447661 (E_RNA) where: Base-Base interactions energy: -201.743 where: short stacking energy: -96.029 Base-Backbone interact. energy: -0.106 local terms energy: -101.598768 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -25.878 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: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -297.483313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.483313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.599719 (E_RNA) where: Base-Base interactions energy: -205.408 where: short stacking energy: -93.056 Base-Backbone interact. energy: -0.475 local terms energy: -91.715927 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -264.191253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.191253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.336661 (E_RNA) where: Base-Base interactions energy: -177.904 where: short stacking energy: -86.778 Base-Backbone interact. energy: -0.168 local terms energy: -86.264753 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -20.845 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: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -409.593899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.593899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.637643 (E_RNA) where: Base-Base interactions energy: -272.871 where: short stacking energy: -126.784 Base-Backbone interact. energy: -0.073 local terms energy: -136.693986 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -39.898 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: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -411.850221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.850221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.922935 (E_RNA) where: Base-Base interactions energy: -271.527 where: short stacking energy: -132.294 Base-Backbone interact. energy: -0.118 local terms energy: -140.278031 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -36.884 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: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -396.259583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.259583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.360047 (E_RNA) where: Base-Base interactions energy: -262.685 where: short stacking energy: -119.310 Base-Backbone interact. energy: 0.011 local terms energy: -133.686037 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -34.546 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: 489 Temperature: 1.050000 Total energy: -387.225663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.225663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.252325 (E_RNA) where: Base-Base interactions energy: -259.980 where: short stacking energy: -118.476 Base-Backbone interact. energy: -0.027 local terms energy: -127.245170 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -352.536205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.536205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.572423 (E_RNA) where: Base-Base interactions energy: -241.459 where: short stacking energy: -112.324 Base-Backbone interact. energy: -0.044 local terms energy: -111.068905 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -339.848056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.848056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.879363 (E_RNA) where: Base-Base interactions energy: -220.193 where: short stacking energy: -100.958 Base-Backbone interact. energy: -1.590 local terms energy: -118.096116 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -28.318 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: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -327.058931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.058931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.519391 (E_RNA) where: Base-Base interactions energy: -226.857 where: short stacking energy: -110.160 Base-Backbone interact. energy: -0.006 local terms energy: -100.656215 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -11.722 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -304.968577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.968577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.445059 (E_RNA) where: Base-Base interactions energy: -207.477 where: short stacking energy: -107.552 Base-Backbone interact. energy: -0.315 local terms energy: -97.653697 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -290.429511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.429511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.753424 (E_RNA) where: Base-Base interactions energy: -186.260 where: short stacking energy: -89.535 Base-Backbone interact. energy: -0.822 local terms energy: -103.671526 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -23.977 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: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -253.068047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.068047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.158348 (E_RNA) where: Base-Base interactions energy: -154.675 where: short stacking energy: -72.426 Base-Backbone interact. energy: -0.923 local terms energy: -97.560577 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -14.809 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) out arg RESULTS//1/B23_35_DNA_Mfold1_si-fc130534_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -406.734147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.734147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.734147 (E_RNA) where: Base-Base interactions energy: -273.585 where: short stacking energy: -136.342 Base-Backbone interact. energy: -0.018 local terms energy: -133.131436 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.000 (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: 490 Temperature: 0.950000 Total energy: -390.831943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.831943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.166975 (E_RNA) where: Base-Base interactions energy: -259.105 where: short stacking energy: -128.764 Base-Backbone interact. energy: 0.119 local terms energy: -132.180720 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -383.564391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.564391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.812006 (E_RNA) where: Base-Base interactions energy: -259.943 where: short stacking energy: -120.009 Base-Backbone interact. energy: -0.825 local terms energy: -123.043650 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -36.843 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: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -378.247904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.247904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.251036 (E_RNA) where: Base-Base interactions energy: -254.736 where: short stacking energy: -123.690 Base-Backbone interact. energy: -0.095 local terms energy: -123.419441 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -38.991 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: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -358.036783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.036783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.132484 (E_RNA) where: Base-Base interactions energy: -242.748 where: short stacking energy: -122.461 Base-Backbone interact. energy: -0.687 local terms energy: -114.697818 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -36.640 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: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -336.758345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.758345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.823785 (E_RNA) where: Base-Base interactions energy: -218.691 where: short stacking energy: -106.573 Base-Backbone interact. energy: -0.221 local terms energy: -117.911072 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -31.234 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: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -296.223126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.223126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.908204 (E_RNA) where: Base-Base interactions energy: -200.267 where: short stacking energy: -95.100 Base-Backbone interact. energy: -0.436 local terms energy: -96.205593 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -283.838003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.838003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.949937 (E_RNA) where: Base-Base interactions energy: -189.527 where: short stacking energy: -87.318 Base-Backbone interact. energy: -0.012 local terms energy: -94.410902 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -22.015 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: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -277.077122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.077122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.341727 (E_RNA) where: Base-Base interactions energy: -180.525 where: short stacking energy: -88.405 Base-Backbone interact. energy: -0.828 local terms energy: -95.989289 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -23.980 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: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -249.128255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.128255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.342871 (E_RNA) where: Base-Base interactions energy: -165.134 where: short stacking energy: -79.595 Base-Backbone interact. energy: 0.721 local terms energy: -84.929655 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -17.956 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -412.160901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.160901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.295104 (E_RNA) where: Base-Base interactions energy: -277.397 where: short stacking energy: -127.737 Base-Backbone interact. energy: -0.334 local terms energy: -134.563919 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -35.482 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: 491 Temperature: 0.950000 Total energy: -402.210312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.210312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.210312 (E_RNA) where: Base-Base interactions energy: -264.666 where: short stacking energy: -122.844 Base-Backbone interact. energy: -1.257 local terms energy: -136.287635 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.000 (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: 491 Temperature: 1.000000 Total energy: -388.266266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.266266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.329968 (E_RNA) where: Base-Base interactions energy: -261.512 where: short stacking energy: -126.389 Base-Backbone interact. energy: -0.155 local terms energy: -126.662634 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -34.174 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: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -388.624635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.624635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.657856 (E_RNA) where: Base-Base interactions energy: -259.731 where: short stacking energy: -126.514 Base-Backbone interact. energy: -0.003 local terms energy: -128.923909 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -37.893 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: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -351.328823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.328823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.407456 (E_RNA) where: Base-Base interactions energy: -232.955 where: short stacking energy: -106.185 Base-Backbone interact. energy: -0.329 local terms energy: -118.123173 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -30.638 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: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -375.429456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.429456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.569778 (E_RNA) where: Base-Base interactions energy: -252.291 where: short stacking energy: -112.735 Base-Backbone interact. energy: -0.012 local terms energy: -123.266449 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -35.643 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: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -350.095223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.095223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.194301 (E_RNA) where: Base-Base interactions energy: -236.463 where: short stacking energy: -126.452 Base-Backbone interact. energy: -0.789 local terms energy: -112.942155 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -31.842 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: 491 Temperature: 1.250000 Total energy: -299.013956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.013956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.073518 (E_RNA) where: Base-Base interactions energy: -187.080 where: short stacking energy: -97.042 Base-Backbone interact. energy: -0.005 local terms energy: -111.988506 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -287.673774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.673774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.809606 (E_RNA) where: Base-Base interactions energy: -184.268 where: short stacking energy: -96.981 Base-Backbone interact. energy: -0.222 local terms energy: -103.319817 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -19.424 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: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -247.277216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.277216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.780253 (E_RNA) where: Base-Base interactions energy: -147.807 where: short stacking energy: -77.352 Base-Backbone interact. energy: 0.463 local terms energy: -100.436294 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -24.659 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)